1-(2-benzylsulfanylphenyl)propan-1-one

C16H16OS — CID 112677640

IUPAC1-(2-benzylsulfanylphenyl)propan-1-one
SMILESCCC(=O)c1ccccc1SCc1ccccc1
InChIInChI=1S/C16H16OS/c1-2-15(17)14-10-6-7-11-16(14)18-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyNXCAPTBTIIZHOS-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.57
Rot. Bonds5

About 1-(2-benzylsulfanylphenyl)propan-1-one

1-(2-benzylsulfanylphenyl)propan-1-one (PubChem CID 112677640) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(2-benzylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-benzylsulfanylphenyl)propan-1-one
PubChem CID112677640
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name1-(2-benzylsulfanylphenyl)propan-1-one
SMILESCCC(=O)c1ccccc1SCc1ccccc1
InChIInChI=1S/C16H16OS/c1-2-15(17)14-10-6-7-11-16(14)18-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyNXCAPTBTIIZHOS-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 112677690
2-benzylsulfanyl-N-ethylbenzamide
CID 894590
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide
CID 19062812
1-[2-(methyldisulfanyl)phenyl]propan-1-one
CID 174805694
2-benzylsulfanyl-6-ethylbenzoic acid
CID 174351010
(2-benzylsulfanylphenyl)-(4-fluorophenyl)methanone
CID 151592012
2-amino-3-benzylsulfanylbenzamide
CID 113333393
2-benzylsulfanyl-N-cyclopropylbenzamide
CID 41455363
(1R)-1-(2-benzylsulfanylphenyl)ethanol
CID 63812589
methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate
CID 54428106
N-(3-amino-3-oxopropyl)-2-benzylsulfanylbenzamide
CID 46897925

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylphenyl)propan-1-one?
The IUPAC name of 1-(2-benzylsulfanylphenyl)propan-1-one (CID 112677640) is 1-(2-benzylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 1-(2-benzylsulfanylphenyl)propan-1-one?
The canonical SMILES for 1-(2-benzylsulfanylphenyl)propan-1-one is CCC(=O)c1ccccc1SCc1ccccc1.
What is the InChIKey of 1-(2-benzylsulfanylphenyl)propan-1-one?
The InChIKey is NXCAPTBTIIZHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-2-15(17)14-10-6-7-11-16(14)18-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 1-(2-benzylsulfanylphenyl)propan-1-one?
1-(2-benzylsulfanylphenyl)propan-1-one has a molecular weight of 256.37 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 112677640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).