1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one

C16H16OS — CID 65141813

IUPAC1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one
SMILESCc1cccc(CC(=O)CSc2ccccc2)c1
InChIInChI=1S/C16H16OS/c1-13-6-5-7-14(10-13)11-15(17)12-18-16-8-3-2-4-9-16/h2-10H,11-12H2,1H3
InChIKeyMWIFKSKCHLGJIV-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.90
Rot. Bonds5

About 1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one

1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one (PubChem CID 65141813) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one
PubChem CID65141813
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one
SMILESCc1cccc(CC(=O)CSc2ccccc2)c1
InChIInChI=1S/C16H16OS/c1-13-6-5-7-14(10-13)11-15(17)12-18-16-8-3-2-4-9-16/h2-10H,11-12H2,1H3
InChIKeyMWIFKSKCHLGJIV-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-one
CID 66065763
1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one
CID 66057251
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-(3-bromophenyl)-3-phenylsulfanylpropan-2-one
CID 65141916
1-(3,5-difluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 105405333
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
1-(3-bromophenyl)sulfanyl-3-phenylpropan-2-one
CID 62805342
1-(3-methylphenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-one
CID 66087741
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
1-cyclopentylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65138848
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
1-(3-methylphenyl)-4-phenoxybutan-2-one
CID 55023485

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one?
The IUPAC name of 1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one (CID 65141813) is 1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one.
What is the SMILES notation for 1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one?
The canonical SMILES for 1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one is Cc1cccc(CC(=O)CSc2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one?
The InChIKey is MWIFKSKCHLGJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-13-6-5-7-14(10-13)11-15(17)12-18-16-8-3-2-4-9-16/h2-10H,11-12H2,1H3.
What are the key properties of 1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one?
1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one has a molecular weight of 256.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one is sourced from PubChem (CID 65141813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).