1-cyclopentyl-3-sulfanylpropan-1-one

C8H14OS — CID 116830831

IUPAC1-cyclopentyl-3-sulfanylpropan-1-one
SMILESO=C(CCS)C1CCCC1
InChIInChI=1S/C8H14OS/c9-8(5-6-10)7-3-1-2-4-7/h7,10H,1-6H2
InChIKeyCMTWVIZRTGYFOW-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.07
Rot. Bonds3

About 1-cyclopentyl-3-sulfanylpropan-1-one

1-cyclopentyl-3-sulfanylpropan-1-one (PubChem CID 116830831) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 1-cyclopentyl-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-cyclopentyl-3-sulfanylpropan-1-one
PubChem CID116830831
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name1-cyclopentyl-3-sulfanylpropan-1-one
SMILESO=C(CCS)C1CCCC1
InChIInChI=1S/C8H14OS/c9-8(5-6-10)7-3-1-2-4-7/h7,10H,1-6H2
InChIKeyCMTWVIZRTGYFOW-UHFFFAOYSA-N
XLogP2.07
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-cyclopentyl-3-sulfanylpropan-1-one?
The IUPAC name of 1-cyclopentyl-3-sulfanylpropan-1-one (CID 116830831) is 1-cyclopentyl-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-cyclopentyl-3-sulfanylpropan-1-one?
The canonical SMILES for 1-cyclopentyl-3-sulfanylpropan-1-one is O=C(CCS)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-sulfanylpropan-1-one?
The InChIKey is CMTWVIZRTGYFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c9-8(5-6-10)7-3-1-2-4-7/h7,10H,1-6H2.
What are the key properties of 1-cyclopentyl-3-sulfanylpropan-1-one?
1-cyclopentyl-3-sulfanylpropan-1-one has a molecular weight of 158.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-sulfanylpropan-1-one is sourced from PubChem (CID 116830831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).