2-benzylsulfanyl-1-phenylbutan-1-one

C17H18OS — CID 13220723

IUPAC2-benzylsulfanyl-1-phenylbutan-1-one
SMILESCCC(SCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H18OS/c1-2-16(17(18)15-11-7-4-8-12-15)19-13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3
InChIKeyKYSCBRFTYTVCDV-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.58
Rot. Bonds6

About 2-benzylsulfanyl-1-phenylbutan-1-one

2-benzylsulfanyl-1-phenylbutan-1-one (PubChem CID 13220723) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-phenylbutan-1-one
PubChem CID13220723
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name2-benzylsulfanyl-1-phenylbutan-1-one
SMILESCCC(SCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H18OS/c1-2-16(17(18)15-11-7-4-8-12-15)19-13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3
InChIKeyKYSCBRFTYTVCDV-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one
CID 114790780
N-ethyl-2-(1-oxo-1-phenylbutan-2-yl)sulfanylacetamide
CID 114234064
2-benzylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43218535
N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide
CID 71832889
2-[2-(1-oxo-1,3-diphenylpropan-2-yl)sulfanylethylsulfanyl]-1,3-diphenylpropan-1-one
CID 175703291
2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82177758
2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
CID 105353126
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2,2-bis(ethylsulfanyl)-1-phenylethanone
CID 12815307
2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 23801430
2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide
CID 23801401
2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
CID 57355922

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-phenylbutan-1-one?
The IUPAC name of 2-benzylsulfanyl-1-phenylbutan-1-one (CID 13220723) is 2-benzylsulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 2-benzylsulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 2-benzylsulfanyl-1-phenylbutan-1-one is CCC(SCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-1-phenylbutan-1-one?
The InChIKey is KYSCBRFTYTVCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-2-16(17(18)15-11-7-4-8-12-15)19-13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-phenylbutan-1-one?
2-benzylsulfanyl-1-phenylbutan-1-one has a molecular weight of 270.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 13220723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).