(2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone

C14H18OS — CID 81451390

IUPAC(2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone
SMILESCc1ccc(C)c(C(=O)C2(C)CCCS2)c1
InChIInChI=1S/C14H18OS/c1-10-5-6-11(2)12(9-10)13(15)14(3)7-4-8-16-14/h5-6,9H,4,7-8H2,1-3H3
InChIKeyFNRNJSOBCGERDU-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.77
Rot. Bonds2

About (2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone

(2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone (PubChem CID 81451390) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone
PubChem CID81451390
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name(2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone
SMILESCc1ccc(C)c(C(=O)C2(C)CCCS2)c1
InChIInChI=1S/C14H18OS/c1-10-5-6-11(2)12(9-10)13(15)14(3)7-4-8-16-14/h5-6,9H,4,7-8H2,1-3H3
InChIKeyFNRNJSOBCGERDU-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dimethylphenyl)-(1-methylcyclohexyl)methanone
CID 106826512
(2-bromo-5-fluorophenyl)-(2-methylthiolan-2-yl)methanone
CID 81451772
(3,5-difluorophenyl)-(2-methylthiolan-2-yl)methanone
CID 81451026
1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid
CID 116921810
(2,5-dimethylphenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone
CID 116750353
(2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone
CID 104783517
(2,5-dimethylphenyl)-(3-ethylpiperidin-3-yl)methanone
CID 116568719
(2-methylthiolan-2-yl)-(2-propoxyphenyl)methanone
CID 105128593
2-[(2,5-dimethylphenyl)methyl]thiolane-2-carboxylic acid
CID 83174492
2-amino-5-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726929
2,4-dimethylbenzoic acid;1-methylcyclohexan-1-amine
CID 118451758
N-(2,5-dimethylphenyl)-1-methylcyclohexane-1-carboxamide
CID 56695193

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone?
The IUPAC name of (2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone (CID 81451390) is (2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone?
The canonical SMILES for (2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone is Cc1ccc(C)c(C(=O)C2(C)CCCS2)c1.
What is the InChIKey of (2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone?
The InChIKey is FNRNJSOBCGERDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-10-5-6-11(2)12(9-10)13(15)14(3)7-4-8-16-14/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone?
(2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone has a molecular weight of 234.36 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone is sourced from PubChem (CID 81451390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).