1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one

C14H13ClOS — CID 114969877

IUPAC1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1sccc1Cl
InChIInChI=1S/C14H13ClOS/c15-12-9-10-17-14(12)13(16)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyIOWDVVZBBMCVEZ-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.61
Rot. Bonds5

About 1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one

1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one (PubChem CID 114969877) has the molecular formula C14H13ClOS and a molecular weight of 264.78 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one
PubChem CID114969877
Molecular FormulaC14H13ClOS
Molecular Weight264.78 g/mol
Exact Mass264.04
IUPAC Name1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1sccc1Cl
InChIInChI=1S/C14H13ClOS/c15-12-9-10-17-14(12)13(16)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2
InChIKeyIOWDVVZBBMCVEZ-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one
CID 107361538
1-(3-methylthiophen-2-yl)-3-phenylpropan-1-one
CID 59179659
1-(3-ethylthiophen-2-yl)-3-phenylpropan-1-one
CID 114962833
7-[2-(3-phenylpropanoyl)thiophen-3-yl]heptanoic acid
CID 15666625
4-phenylbutanoyl chloride
CID 11789865
1-(3-chlorothiophen-2-yl)-3-phenylmethoxyiminopropan-1-one
CID 3697225
N-benzyl-N-(2-bromoethyl)-3-chlorothiophene-2-carboxamide
CID 80662656
1-(2-methyl-1,3-thiazol-4-yl)-4-phenylbutan-1-one
CID 105093182
1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one
CID 115565858
1-(2,6-dihydroxyphenyl)-4-phenylbutan-1-one
CID 140936056
1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one
CID 105116019
1-(3-chlorothiophen-2-yl)-2-methylsulfanylethanone
CID 80645182

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one (CID 114969877) is 1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one is O=C(CCCc1ccccc1)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one?
The InChIKey is IOWDVVZBBMCVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClOS/c15-12-9-10-17-14(12)13(16)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2.
What are the key properties of 1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one?
1-(3-chlorothiophen-2-yl)-4-phenylbutan-1-one has a molecular weight of 264.78 g/mol, XLogP of 4.61, 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)-4-phenylbutan-1-one is sourced from PubChem (CID 114969877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).