2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one

C12H20OS — CID 12527685

IUPAC2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one
SMILESC=CC(CSC)CC1CCCCC1=O
InChIInChI=1S/C12H20OS/c1-3-10(9-14-2)8-11-6-4-5-7-12(11)13/h3,10-11H,1,4-9H2,2H3
InChIKeyDRMXFSOYLQGPMR-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.30
Rot. Bonds5

About 2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one

2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one (PubChem CID 12527685) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one
PubChem CID12527685
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one
SMILESC=CC(CSC)CC1CCCCC1=O
InChIInChI=1S/C12H20OS/c1-3-10(9-14-2)8-11-6-4-5-7-12(11)13/h3,10-11H,1,4-9H2,2H3
InChIKeyDRMXFSOYLQGPMR-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one?
The IUPAC name of 2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one (CID 12527685) is 2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one.
What is the SMILES notation for 2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one?
The canonical SMILES for 2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one is C=CC(CSC)CC1CCCCC1=O.
What is the InChIKey of 2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one?
The InChIKey is DRMXFSOYLQGPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-3-10(9-14-2)8-11-6-4-5-7-12(11)13/h3,10-11H,1,4-9H2,2H3.
What are the key properties of 2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one?
2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one has a molecular weight of 212.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylsulfanylmethyl)but-3-enyl]cyclohexan-1-one is sourced from PubChem (CID 12527685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).