1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one

C13H18OS — CID 94684203

IUPAC1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one
SMILESCC(C)Cc1ccc(C(=O)CCS)cc1
InChIInChI=1S/C13H18OS/c1-10(2)9-11-3-5-12(6-4-11)13(14)7-8-15/h3-6,10,15H,7-9H2,1-2H3
InChIKeyOJVPXMIWLMURCL-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.39
Rot. Bonds5

About 1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one

1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one (PubChem CID 94684203) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one
PubChem CID94684203
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one
SMILESCC(C)Cc1ccc(C(=O)CCS)cc1
InChIInChI=1S/C13H18OS/c1-10(2)9-11-3-5-12(6-4-11)13(14)7-8-15/h3-6,10,15H,7-9H2,1-2H3
InChIKeyOJVPXMIWLMURCL-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
1-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]ethanone
CID 165436365
2-(3,4-dimethylphenyl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 63491622
3-(2,2-difluoroethoxy)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 103206458
1-[4-(2-methylpropyl)phenyl]-3-(oxan-2-yl)propan-1-one
CID 63952520
4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione
CID 43118308
N-(2-aminoethyl)-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride
CID 119384014
N-(1-aminopropan-2-yl)-N-methyl-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide;hydrochloride
CID 119583522
(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819
[4-[(dimethylamino)methyl]phenyl]-[4-(2-methylpropyl)phenyl]methanone
CID 58820967
1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119416709
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689729

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one (CID 94684203) is 1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one is CC(C)Cc1ccc(C(=O)CCS)cc1.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one?
The InChIKey is OJVPXMIWLMURCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-10(2)9-11-3-5-12(6-4-11)13(14)7-8-15/h3-6,10,15H,7-9H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one?
1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one has a molecular weight of 222.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 94684203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).