4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile

C11H12ClN5S2 — CID 170430943

IUPAC4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile
SMILESN#CC1(N2c3nc(Cl)ncc3NC2S)CCSCC1
InChIInChI=1S/C11H12ClN5S2/c12-9-14-5-7-8(16-9)17(10(18)15-7)11(6-13)1-3-19-4-2-11/h5,10,15,18H,1-4H2
InChIKeyJLRULRLAIBVXLP-UHFFFAOYSA-N
MW313.84 g/mol
LogP2.36
Rot. Bonds1

About 4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile

4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile (PubChem CID 170430943) has the molecular formula C11H12ClN5S2 and a molecular weight of 313.84 g/mol. Its IUPAC name is 4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile
PubChem CID170430943
Molecular FormulaC11H12ClN5S2
Molecular Weight313.84 g/mol
Exact Mass313.02
IUPAC Name4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile
SMILESN#CC1(N2c3nc(Cl)ncc3NC2S)CCSCC1
InChIInChI=1S/C11H12ClN5S2/c12-9-14-5-7-8(16-9)17(10(18)15-7)11(6-13)1-3-19-4-2-11/h5,10,15,18H,1-4H2
InChIKeyJLRULRLAIBVXLP-UHFFFAOYSA-N
XLogP2.36
TPSA64.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile?
The IUPAC name of 4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile (CID 170430943) is 4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile.
What is the SMILES notation for 4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile?
The canonical SMILES for 4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile is N#CC1(N2c3nc(Cl)ncc3NC2S)CCSCC1.
What is the InChIKey of 4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile?
The InChIKey is JLRULRLAIBVXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5S2/c12-9-14-5-7-8(16-9)17(10(18)15-7)11(6-13)1-3-19-4-2-11/h5,10,15,18H,1-4H2.
What are the key properties of 4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile?
4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile has a molecular weight of 313.84 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-8-sulfanyl-7,8-dihydropurin-9-yl)thiane-4-carbonitrile is sourced from PubChem (CID 170430943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).