1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one

C12H16OS — CID 79670956

IUPAC1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one
SMILESCC(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C12H16OS/c1-9-4-10(2)6-12(5-9)8-14-7-11(3)13/h4-6H,7-8H2,1-3H3
InChIKeyRFIFKMPAYWCXCW-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.13
Rot. Bonds4

About 1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one

1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one (PubChem CID 79670956) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one
PubChem CID79670956
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one
SMILESCC(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C12H16OS/c1-9-4-10(2)6-12(5-9)8-14-7-11(3)13/h4-6H,7-8H2,1-3H3
InChIKeyRFIFKMPAYWCXCW-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 875236
N-(4-acetamidophenyl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 31549286
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 94828776
2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 78907271
1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone
CID 125158918
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17425092
N-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide
CID 28632690
2-[(3,5-dimethylphenyl)methylsulfanylmethyl]-N-methylprop-2-en-1-amine
CID 103068672
4-(2-oxopropylsulfanylmethyl)benzoic acid
CID 45293545
1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 118790500
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000231
N-[(2-chlorophenyl)methyl]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 126154095

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one?
The IUPAC name of 1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one (CID 79670956) is 1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one is CC(=O)CSCc1cc(C)cc(C)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one?
The InChIKey is RFIFKMPAYWCXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-9-4-10(2)6-12(5-9)8-14-7-11(3)13/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one?
1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one has a molecular weight of 208.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methylsulfanyl]propan-2-one is sourced from PubChem (CID 79670956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).