2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one

C9H16O2S — CID 66137047

IUPAC2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one
SMILESCC(CCO)SC1CCCC1=O
InChIInChI=1S/C9H16O2S/c1-7(5-6-10)12-9-4-2-3-8(9)11/h7,9-10H,2-6H2,1H3
InChIKeyMNDCNFPYWJYFTA-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.61
Rot. Bonds4

About 2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one

2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one (PubChem CID 66137047) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one
PubChem CID66137047
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one
SMILESCC(CCO)SC1CCCC1=O
InChIInChI=1S/C9H16O2S/c1-7(5-6-10)12-9-4-2-3-8(9)11/h7,9-10H,2-6H2,1H3
InChIKeyMNDCNFPYWJYFTA-UHFFFAOYSA-N
XLogP1.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one?
The IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one (CID 66137047) is 2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one.
What is the SMILES notation for 2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one?
The canonical SMILES for 2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one is CC(CCO)SC1CCCC1=O.
What is the InChIKey of 2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one?
The InChIKey is MNDCNFPYWJYFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7(5-6-10)12-9-4-2-3-8(9)11/h7,9-10H,2-6H2,1H3.
What are the key properties of 2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one?
2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one has a molecular weight of 188.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutan-2-ylsulfanyl)cyclopentan-1-one is sourced from PubChem (CID 66137047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).