1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one

C16H18OS — CID 101490233

IUPAC1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1cc(C)c(C)s1)c1ccccc1
InChIInChI=1S/C16H18OS/c1-4-14(13-8-6-5-7-9-13)16(17)15-10-11(2)12(3)18-15/h5-10,14H,4H2,1-3H3
InChIKeyMVBQKAUIYZRCCJ-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.74
Rot. Bonds4

About 1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one

1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one (PubChem CID 101490233) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one
PubChem CID101490233
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)c1cc(C)c(C)s1)c1ccccc1
InChIInChI=1S/C16H18OS/c1-4-14(13-8-6-5-7-9-13)16(17)15-10-11(2)12(3)18-15/h5-10,14H,4H2,1-3H3
InChIKeyMVBQKAUIYZRCCJ-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-2-phenylbutan-1-one
CID 43339474
1-(5-methylthiophen-3-yl)-2-phenylbutan-1-one
CID 114975971
1-(4,5-dimethylthiophen-2-yl)-2-methylpropan-1-one
CID 114962093
2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one
CID 63748008
1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one
CID 146009774
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
1-(2-chloro-4-fluoro-5-methylphenyl)-2-phenylbutan-1-one
CID 81045808
2-phenyl-1-(3-propan-2-ylphenyl)butan-1-one
CID 146007205
(2S)-1-(3-hydroxyphenyl)-2-phenylbutan-1-one
CID 125480458
(2R)-2-phenylbutanamide
CID 139147476
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylbutan-1-one
CID 146010833

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one (CID 101490233) is 1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one is CCC(C(=O)c1cc(C)c(C)s1)c1ccccc1.
What is the InChIKey of 1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one?
The InChIKey is MVBQKAUIYZRCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-4-14(13-8-6-5-7-9-13)16(17)15-10-11(2)12(3)18-15/h5-10,14H,4H2,1-3H3.
What are the key properties of 1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one?
1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one has a molecular weight of 258.39 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 101490233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).