1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one

C17H16F2OS — CID 62765037

IUPAC1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one
SMILESCc1cccc(CSC(C)C(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H16F2OS/c1-11-4-3-5-13(8-11)10-21-12(2)17(20)14-6-7-15(18)16(19)9-14/h3-9,12H,10H2,1-2H3
InChIKeyWTCVSCMKKPFDOH-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.78
Rot. Bonds5

About 1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one

1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one (PubChem CID 62765037) has the molecular formula C17H16F2OS and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one
PubChem CID62765037
Molecular FormulaC17H16F2OS
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one
SMILESCc1cccc(CSC(C)C(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C17H16F2OS/c1-11-4-3-5-13(8-11)10-21-12(2)17(20)14-6-7-15(18)16(19)9-14/h3-9,12H,10H2,1-2H3
InChIKeyWTCVSCMKKPFDOH-UHFFFAOYSA-N
XLogP4.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-2-(3-methylphenyl)ethanone
CID 60797589
methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
CID 60722456
1-(3,4-difluorophenyl)-2-(4-methylphenyl)sulfanylpropan-1-one
CID 43218651
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 115569366
1-(3,4-difluorophenyl)-2-(4-fluorophenyl)sulfanylpropan-1-one
CID 43218364
3-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 62771604
3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 63537880
N-(3,4-difluorophenyl)-3-[(3-methylphenyl)methylsulfanyl]propanamide
CID 46575169
2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 18153408
3,4-difluoro-N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 112992174
2-benzylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43218535
1-(3,4-difluorophenyl)-2-phenylmethoxypropan-1-one
CID 62030770

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one (CID 62765037) is 1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one is Cc1cccc(CSC(C)C(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one?
The InChIKey is WTCVSCMKKPFDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2OS/c1-11-4-3-5-13(8-11)10-21-12(2)17(20)14-6-7-15(18)16(19)9-14/h3-9,12H,10H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one?
1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one has a molecular weight of 306.38 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 62765037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).