1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one

C17H18OS — CID 114969898

IUPAC1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one
SMILESCSc1ccccc1C(=O)CCCc1ccccc1
InChIInChI=1S/C17H18OS/c1-19-17-13-6-5-11-15(17)16(18)12-7-10-14-8-3-2-4-9-14/h2-6,8-9,11,13H,7,10,12H2,1H3
InChIKeyQBSKGNXILHUBDB-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.61
Rot. Bonds6

About 1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one

1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one (PubChem CID 114969898) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one
PubChem CID114969898
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one
SMILESCSc1ccccc1C(=O)CCCc1ccccc1
InChIInChI=1S/C17H18OS/c1-19-17-13-6-5-11-15(17)16(18)12-7-10-14-8-3-2-4-9-14/h2-6,8-9,11,13H,7,10,12H2,1H3
InChIKeyQBSKGNXILHUBDB-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylsulfanylphenyl)-3-phenylpropan-1-one
CID 24725579
1-(2-methylphenyl)-4-phenylbutan-1-one
CID 62621150
3-(3-methoxyphenyl)-1-(2-methylsulfanylphenyl)propan-1-one
CID 24725827
2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
1-(2,4-difluorophenyl)-4-phenylbutan-1-one
CID 63084036
5-phenylpentan-2-one
CID 16701
N-benzyl-2-methylsulfanylbenzamide
CID 966900
1-methylsulfanyl-2-(3-phenylpropyl)benzene
CID 174929017
3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one
CID 69136101
N-(4-butylphenyl)-2-methylsulfanylbenzamide
CID 2228351
1-(5-chloro-2-methylphenyl)-4-phenylbutan-1-one
CID 114969894
1-(2,6-dihydroxyphenyl)-4-phenylbutan-1-one
CID 140936056

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one?
The IUPAC name of 1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one (CID 114969898) is 1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one is CSc1ccccc1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one?
The InChIKey is QBSKGNXILHUBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-19-17-13-6-5-11-15(17)16(18)12-7-10-14-8-3-2-4-9-14/h2-6,8-9,11,13H,7,10,12H2,1H3.
What are the key properties of 1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one?
1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one has a molecular weight of 270.40 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one is sourced from PubChem (CID 114969898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).