4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile

C11H10ClN5S2 — CID 167163596

IUPAC4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile
SMILESN#CC1(n2c(=S)[nH]c3cnc(Cl)nc32)CCSCC1
InChIInChI=1S/C11H10ClN5S2/c12-9-14-5-7-8(16-9)17(10(18)15-7)11(6-13)1-3-19-4-2-11/h5H,1-4H2,(H,15,18)
InChIKeySTEQURBRKFLLOW-UHFFFAOYSA-N
MW311.82 g/mol
LogP2.89
Rot. Bonds1

About 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile

4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile (PubChem CID 167163596) has the molecular formula C11H10ClN5S2 and a molecular weight of 311.82 g/mol. Its IUPAC name is 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile
PubChem CID167163596
Molecular FormulaC11H10ClN5S2
Molecular Weight311.82 g/mol
Exact Mass311.01
IUPAC Name4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile
SMILESN#CC1(n2c(=S)[nH]c3cnc(Cl)nc32)CCSCC1
InChIInChI=1S/C11H10ClN5S2/c12-9-14-5-7-8(16-9)17(10(18)15-7)11(6-13)1-3-19-4-2-11/h5H,1-4H2,(H,15,18)
InChIKeySTEQURBRKFLLOW-UHFFFAOYSA-N
XLogP2.89
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-9-(thian-4-yl)-7H-purin-8-one
CID 156894888
4-[(5-Amino-2-chloropyrimidin-4-yl)amino]thiane-4-carbonitrile
CID 167163597
2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane]
CID 167163649
1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile
CID 167163731
4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)oxane-4-carbonitrile
CID 167163767
1-(2-Chloro-8-sulfanyl-7,8-dihydropurin-9-yl)cyclohexane-1-carbonitrile
CID 170430806
4-(2-Chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile
CID 170430943
2-chloro-4-N-(4-isocyanothian-4-yl)pyrimidine-4,5-diamine
CID 171051459
2-chloro-4-N-(thian-4-ylmethyl)pyrimidine-4,5-diamine
CID 108136091

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile?
The IUPAC name of 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile (CID 167163596) is 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile.
What is the SMILES notation for 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile?
The canonical SMILES for 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile is N#CC1(n2c(=S)[nH]c3cnc(Cl)nc32)CCSCC1.
What is the InChIKey of 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile?
The InChIKey is STEQURBRKFLLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5S2/c12-9-14-5-7-8(16-9)17(10(18)15-7)11(6-13)1-3-19-4-2-11/h5H,1-4H2,(H,15,18).
What are the key properties of 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile?
4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile has a molecular weight of 311.82 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-8-sulfanylidene-7H-purin-9-yl)thiane-4-carbonitrile is sourced from PubChem (CID 167163596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).