2-chloro-9-(thian-4-yl)-7H-purin-8-one

C10H11ClN4OS — CID 156894888

IUPAC2-chloro-9-(thian-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(Cl)nc2n1C1CCSCC1
InChIInChI=1S/C10H11ClN4OS/c11-9-12-5-7-8(14-9)15(10(16)13-7)6-1-3-17-4-2-6/h5-6H,1-4H2,(H,13,16)
InChIKeyCKGANCZQSSGJHE-UHFFFAOYSA-N
MW270.74 g/mol
LogP1.84
Rot. Bonds1

About 2-chloro-9-(thian-4-yl)-7H-purin-8-one

2-chloro-9-(thian-4-yl)-7H-purin-8-one (PubChem CID 156894888) has the molecular formula C10H11ClN4OS and a molecular weight of 270.74 g/mol. Its IUPAC name is 2-chloro-9-(thian-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-chloro-9-(thian-4-yl)-7H-purin-8-one
PubChem CID156894888
Molecular FormulaC10H11ClN4OS
Molecular Weight270.74 g/mol
Exact Mass270.03
IUPAC Name2-chloro-9-(thian-4-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(Cl)nc2n1C1CCSCC1
InChIInChI=1S/C10H11ClN4OS/c11-9-12-5-7-8(14-9)15(10(16)13-7)6-1-3-17-4-2-6/h5-6H,1-4H2,(H,13,16)
InChIKeyCKGANCZQSSGJHE-UHFFFAOYSA-N
XLogP1.84
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(thian-4-yl)-7H-purin-8-one?
The IUPAC name of 2-chloro-9-(thian-4-yl)-7H-purin-8-one (CID 156894888) is 2-chloro-9-(thian-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-chloro-9-(thian-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-chloro-9-(thian-4-yl)-7H-purin-8-one is O=c1[nH]c2cnc(Cl)nc2n1C1CCSCC1.
What is the InChIKey of 2-chloro-9-(thian-4-yl)-7H-purin-8-one?
The InChIKey is CKGANCZQSSGJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4OS/c11-9-12-5-7-8(14-9)15(10(16)13-7)6-1-3-17-4-2-6/h5-6H,1-4H2,(H,13,16).
What are the key properties of 2-chloro-9-(thian-4-yl)-7H-purin-8-one?
2-chloro-9-(thian-4-yl)-7H-purin-8-one has a molecular weight of 270.74 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(thian-4-yl)-7H-purin-8-one is sourced from PubChem (CID 156894888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).