(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone

C13H16O2S — CID 80621939

IUPAC(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone
SMILESCOc1ccc(C(=O)C2CCCS2)c(C)c1
InChIInChI=1S/C13H16O2S/c1-9-8-10(15-2)5-6-11(9)13(14)12-4-3-7-16-12/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyAUCYKYGODKNEPW-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.08
Rot. Bonds3

About (4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone

(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone (PubChem CID 80621939) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone
PubChem CID80621939
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone
SMILESCOc1ccc(C(=O)C2CCCS2)c(C)c1
InChIInChI=1S/C13H16O2S/c1-9-8-10(15-2)5-6-11(9)13(14)12-4-3-7-16-12/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyAUCYKYGODKNEPW-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methoxy-3,4-dimethylphenyl)-(thiolan-2-yl)methanone
CID 103433008
(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
CID 113289660
(4-methoxy-2-methylphenyl)-piperidin-4-ylmethanone;hydrochloride
CID 115004226
(4-methoxy-2-methylphenyl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105084741
2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80621821
(4-methoxy-2-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171947158
N-(4-methoxyphenyl)thiolane-2-carboxamide
CID 110860067
(3,3-difluorocyclohexyl)-(4-methoxy-2-methylphenyl)methanone
CID 114215515
(2,4-dichlorophenyl)-(thiolan-2-yl)methanone
CID 14667238
(4-cyclopropyloxyphenyl)-(thiolan-2-yl)methanone
CID 114518933
2-cyclopropyl-1-(4-methoxy-2-methylphenyl)propan-1-one
CID 114965532
(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanol
CID 80622075

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone?
The IUPAC name of (4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone (CID 80621939) is (4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone.
What is the SMILES notation for (4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone?
The canonical SMILES for (4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone is COc1ccc(C(=O)C2CCCS2)c(C)c1.
What is the InChIKey of (4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone?
The InChIKey is AUCYKYGODKNEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-9-8-10(15-2)5-6-11(9)13(14)12-4-3-7-16-12/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of (4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone?
(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone has a molecular weight of 236.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone is sourced from PubChem (CID 80621939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).