6H-Purin-6-one,8-(cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-

Modify Date: 2025-09-28 09:23:20

6H-Purin-6-one,8-(cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo- structure	Common Name	6H-Purin-6-one,8-(cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-
	CAS Number	6466-13-3	Molecular Weight	310.43800
	Density	1.42g/cm3	Boiling Point	528.9ºC at 760mmHg
	Molecular Formula	C₁₃H₁₈N₄OS₂	Melting Point	N/A
	MSDS	N/A	Flash Point	273.6ºC

Name	8-cyclohexylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Synonym	More Synonyms

Density	1.42g/cm3
Boiling Point	528.9ºC at 760mmHg
Molecular Formula	C₁₃H₁₈N₄OS₂
Molecular Weight	310.43800
Flash Point	273.6ºC
Exact Mass	310.09200
PSA	113.00000
LogP	2.75440
Index of Refraction	1.693
InChIKey	FNSPVSWZNXLSCT-UHFFFAOYSA-N
SMILES	Cn1c(=O)c2[nH]c(SC3CCCCC3)nc2n(C)c1=S

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH5093500

CHEMICAL NAME :: Theophylline, 8-cyclohexylthio-2-thio-

CAS REGISTRY NUMBER :: 6466-13-3

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C13-H18-N4-O-S2

MOLECULAR WEIGHT :: 310.47

WISWESSER LINE NOTATION :: T56 BM DN FNYNVJ CS- AL6TJ& F1 GUS H1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 180 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#04445

HS Code	2933990090

HS Code	2933990090
Summary	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Uric acid,8-cyclohexylthio-1,3-dimethyl-2-thio

2-Thio-8-cyclohexylthiotheophylline

Theophylline,8-cyclohexylthio-2-thio

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