5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one

C14H24OS — CID 134128402

IUPAC5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCCCCSCC(C)C1CC=C(C)C(=O)C1
InChIInChI=1S/C14H24OS/c1-4-5-8-16-10-12(3)13-7-6-11(2)14(15)9-13/h6,12-13H,4-5,7-10H2,1-3H3
InChIKeyPBRQAWJMMSMBDP-UHFFFAOYSA-N
MW240.41 g/mol
LogP4.08
Rot. Bonds6

About 5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one

5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one (PubChem CID 134128402) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is 5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one
PubChem CID134128402
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one
SMILESCCCCSCC(C)C1CC=C(C)C(=O)C1
InChIInChI=1S/C14H24OS/c1-4-5-8-16-10-12(3)13-7-6-11(2)14(15)9-13/h6,12-13H,4-5,7-10H2,1-3H3
InChIKeyPBRQAWJMMSMBDP-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,10-Ditert-butyl-3,4-dimethyl-1-thiaspiro[5.5]undeca-3,7,10-trien-9-one
CID 403532
S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate
CID 92650
6-(Methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one
CID 10105644
2-Tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 10399886
2-Butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11776911
3-Ethylthio-5,5-dimethyl-cyclohex-2-enone
CID 142956
Ethylthiocarvone
CID 129763983
4-(1-(Methylthio)propan-2-yl)cyclohex-1-ene-1-carbaldehyde
CID 134128375
2-Methyl-5-(1-(methylthio)propan-2-yl)cyclohex-2-en-1-one
CID 134128380
5-(1-(Ethylthio)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134128381
5-(1-((2-Hydroxyethyl)thio)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134128383
5-(1-(Tert-butylthio)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134128389

Frequently Asked Questions

What is the IUPAC name of 5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one (CID 134128402) is 5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one is CCCCSCC(C)C1CC=C(C)C(=O)C1.
What is the InChIKey of 5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one?
The InChIKey is PBRQAWJMMSMBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS/c1-4-5-8-16-10-12(3)13-7-6-11(2)14(15)9-13/h6,12-13H,4-5,7-10H2,1-3H3.
What are the key properties of 5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one?
5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one has a molecular weight of 240.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butylsulfanylpropan-2-yl)-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 134128402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).