1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one

C17H18OS — CID 112677690

IUPAC1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1SCc1cccc(C)c1
InChIInChI=1S/C17H18OS/c1-3-16(18)15-9-4-5-10-17(15)19-12-14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3
InChIKeyGTWNRMJDIMZNEM-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.88
Rot. Bonds5

About 1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one

1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one (PubChem CID 112677690) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one
PubChem CID112677690
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1SCc1cccc(C)c1
InChIInChI=1S/C17H18OS/c1-3-16(18)15-9-4-5-10-17(15)19-12-14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3
InChIKeyGTWNRMJDIMZNEM-UHFFFAOYSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-benzylsulfanylphenyl)propan-1-one
CID 112677640
2-amino-3-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 115547600
1-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62766577
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
3-methyl-2-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 107112680
2-ethylsulfanyl-N-[2-[2-(3-methylphenyl)acetyl]phenyl]benzamide
CID 158896086
5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 66081378
2-benzylsulfanyl-N-ethylbenzamide
CID 894590
1-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62765201
1-[3-fluoro-4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanol
CID 63836206
N-[(3-methylphenyl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 33283315
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one?
The IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one (CID 112677690) is 1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one?
The canonical SMILES for 1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one is CCC(=O)c1ccccc1SCc1cccc(C)c1.
What is the InChIKey of 1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one?
The InChIKey is GTWNRMJDIMZNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-3-16(18)15-9-4-5-10-17(15)19-12-14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3.
What are the key properties of 1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one?
1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one has a molecular weight of 270.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one is sourced from PubChem (CID 112677690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).