1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone

C12H20OS — CID 123432308

IUPAC1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone
SMILESCC(=O)C1=CC(SCC(C)C)CCC1
InChIInChI=1S/C12H20OS/c1-9(2)8-14-12-6-4-5-11(7-12)10(3)13/h7,9,12H,4-6,8H2,1-3H3
InChIKeyMHLHAHJQHIFSQT-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.44
Rot. Bonds4

About 1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone

1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone (PubChem CID 123432308) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone
PubChem CID123432308
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone
SMILESCC(=O)C1=CC(SCC(C)C)CCC1
InChIInChI=1S/C12H20OS/c1-9(2)8-14-12-6-4-5-11(7-12)10(3)13/h7,9,12H,4-6,8H2,1-3H3
InChIKeyMHLHAHJQHIFSQT-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone?
The IUPAC name of 1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone (CID 123432308) is 1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone is CC(=O)C1=CC(SCC(C)C)CCC1.
What is the InChIKey of 1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone?
The InChIKey is MHLHAHJQHIFSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-9(2)8-14-12-6-4-5-11(7-12)10(3)13/h7,9,12H,4-6,8H2,1-3H3.
What are the key properties of 1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone?
1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone has a molecular weight of 212.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropylsulfanyl)cyclohexen-1-yl]ethanone is sourced from PubChem (CID 123432308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).