1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone

C14H20OS — CID 43412803

IUPAC1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSCC(C)C)cc1C
InChIInChI=1S/C14H20OS/c1-10(2)8-16-9-14(15)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3
InChIKeyPHQGPAFBGRXHDI-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.88
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone

1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 43412803) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone
PubChem CID43412803
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSCC(C)C)cc1C
InChIInChI=1S/C14H20OS/c1-10(2)8-16-9-14(15)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3
InChIKeyPHQGPAFBGRXHDI-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylpropylsulfanyl)-1-(4-propan-2-ylphenyl)ethanone
CID 43412801
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412758
1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 60625119
2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone
CID 65138403
1-(4-ethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412755
2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752505
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2-methylpropylsulfanyl)acetamide
CID 55443480
1-(3,4-dimethylphenyl)-2-(4-methylpentan-2-yloxy)ethanone
CID 43799075
1-(2-methoxy-5-methylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 65137967
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128552
2-(2-methylpropylsulfanyl)-1-pyridin-3-ylethanone
CID 65138190

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone (CID 43412803) is 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone is Cc1ccc(C(=O)CSCC(C)C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is PHQGPAFBGRXHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-10(2)8-16-9-14(15)13-6-5-11(3)12(4)7-13/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone?
1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 236.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 43412803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).