1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone

C17H18OS — CID 64660488

IUPAC1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cccc(SCc2cc(C)ccc2C)c1
InChIInChI=1S/C17H18OS/c1-12-7-8-13(2)16(9-12)11-19-17-6-4-5-15(10-17)14(3)18/h4-10H,11H2,1-3H3
InChIKeyVXZOFNSNMMTDJQ-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.80
Rot. Bonds4

About 1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone

1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone (PubChem CID 64660488) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone
PubChem CID64660488
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone
SMILESCC(=O)c1cccc(SCc2cc(C)ccc2C)c1
InChIInChI=1S/C17H18OS/c1-12-7-8-13(2)16(9-12)11-19-17-6-4-5-15(10-17)14(3)18/h4-10H,11H2,1-3H3
InChIKeyVXZOFNSNMMTDJQ-UHFFFAOYSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile
CID 64660695
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone
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1-[3-(quinolin-8-ylmethylsulfanyl)phenyl]ethanone
CID 64661704
1-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]ethanone
CID 82092576
1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one
CID 94780171
4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554724
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
CID 4156794
1-(3-but-2-ynylsulfanylphenyl)ethanone
CID 64661103
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
CID 64661289
2-(3-acetylphenyl)sulfanyl-N-methylacetamide
CID 64660516
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone (CID 64660488) is 1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone is CC(=O)c1cccc(SCc2cc(C)ccc2C)c1.
What is the InChIKey of 1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone?
The InChIKey is VXZOFNSNMMTDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-12-7-8-13(2)16(9-12)11-19-17-6-4-5-15(10-17)14(3)18/h4-10H,11H2,1-3H3.
What are the key properties of 1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone?
1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone has a molecular weight of 270.40 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone is sourced from PubChem (CID 64660488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).