1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one

C16H17ClOS — CID 80530061

IUPAC1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
SMILESCCC(C)C(C(=O)c1sccc1Cl)c1ccccc1
InChIInChI=1S/C16H17ClOS/c1-3-11(2)14(12-7-5-4-6-8-12)15(18)16-13(17)9-10-19-16/h4-11,14H,3H2,1-2H3
InChIKeyZRNLTZYUPSZHEG-UHFFFAOYSA-N
MW292.83 g/mol
LogP5.41
Rot. Bonds5

About 1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one

1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one (PubChem CID 80530061) has the molecular formula C16H17ClOS and a molecular weight of 292.83 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
PubChem CID80530061
Molecular FormulaC16H17ClOS
Molecular Weight292.83 g/mol
Exact Mass292.07
IUPAC Name1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
SMILESCCC(C)C(C(=O)c1sccc1Cl)c1ccccc1
InChIInChI=1S/C16H17ClOS/c1-3-11(2)14(12-7-5-4-6-8-12)15(18)16-13(17)9-10-19-16/h4-11,14H,3H2,1-2H3
InChIKeyZRNLTZYUPSZHEG-UHFFFAOYSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.83
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one
CID 81156104
3-amino-1-(3-chlorothiophen-2-yl)-2-methylpropan-1-one
CID 107361410
1-(cyclopenten-1-yl)-3-methyl-2-phenylpentan-1-one
CID 62078829
3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one
CID 63750151
(2R,3R)-3-methyl-2-phenyl-N-(1,3-thiazol-2-yl)pentanamide
CID 8762760
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498
1-(5-ethylfuran-2-yl)-3-methyl-2-phenylpentan-1-one
CID 63498003
3-methyl-2-phenyl-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)pentan-1-one
CID 63927480
1-(4,5-dibromothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
CID 80532609
(2R,3S)-N-(2-chloro-4-fluorophenyl)-3-methyl-2-phenylpentanamide
CID 25477648
N-(2-hydroxypropyl)-N,3-dimethyl-2-phenylpentanamide
CID 62335322
3,7-dimethyl-4-phenyldecan-5-one
CID 114968742

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one (CID 80530061) is 1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one is CCC(C)C(C(=O)c1sccc1Cl)c1ccccc1.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
The InChIKey is ZRNLTZYUPSZHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClOS/c1-3-11(2)14(12-7-5-4-6-8-12)15(18)16-13(17)9-10-19-16/h4-11,14H,3H2,1-2H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one?
1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one has a molecular weight of 292.83 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one is sourced from PubChem (CID 80530061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).