3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one

C9H14OS — CID 12715926

IUPAC3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one
SMILESC=CC(SC)C1CCC(=O)C1
InChIInChI=1S/C9H14OS/c1-3-9(11-2)7-4-5-8(10)6-7/h3,7,9H,1,4-6H2,2H3
InChIKeyXBIKHEPGBBDNIC-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.27
Rot. Bonds3

About 3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one

3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one (PubChem CID 12715926) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one
PubChem CID12715926
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one
SMILESC=CC(SC)C1CCC(=O)C1
InChIInChI=1S/C9H14OS/c1-3-9(11-2)7-4-5-8(10)6-7/h3,7,9H,1,4-6H2,2H3
InChIKeyXBIKHEPGBBDNIC-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one
CID 12527685
1-[(1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-en-3-yl]ethanone
CID 13615969
3-Ethenyl-2-methylsulfanylcyclopentan-1-one
CID 13679262
S-(4-methyl-2-oxooct-7-enyl) hept-6-enethioate
CID 85858404
(7Z)-11-methyl-1-thiacyclotetradec-7-ene-2,13-dione
CID 176423500
5,6,7,7a-tetrahydro-3aH-1-benzothiophen-4-one
CID 21343497
1-[3-Ethenyl-4-(1-ethylsulfanylpropan-2-yl)cyclopentyl]ethanone
CID 23384652
1-[3-Ethenyl-4-(1-propan-2-ylsulfanylpropan-2-yl)cyclopentyl]ethanone
CID 23384653
Actinium;1-[3-ethenyl-4-(1-ethylsulfanylpropan-2-yl)cyclopentyl]ethanone
CID 23384775
Actinium;1-[3-ethenyl-4-(1-propan-2-ylsulfanylpropan-2-yl)cyclopentyl]ethanone
CID 23384778
2-Methyl-2-propylthiophen-3-one
CID 57001076
actinium;1-[(1S,3S,4R)-3-ethenyl-4-[(2R)-1-ethylsulfanylpropan-2-yl]cyclopentyl]ethanone
CID 60089421

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one?
The IUPAC name of 3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one (CID 12715926) is 3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one.
What is the SMILES notation for 3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one?
The canonical SMILES for 3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one is C=CC(SC)C1CCC(=O)C1.
What is the InChIKey of 3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one?
The InChIKey is XBIKHEPGBBDNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-3-9(11-2)7-4-5-8(10)6-7/h3,7,9H,1,4-6H2,2H3.
What are the key properties of 3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one?
3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one has a molecular weight of 170.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 12715926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).