(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone

C13H16O4S — CID 113289660

IUPAC(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
SMILESCOc1ccc(C(=O)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C13H16O4S/c1-9-7-11(17-2)3-4-12(9)13(14)10-5-6-18(15,16)8-10/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyJKTWNOFCCLFCKG-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.62
Rot. Bonds3

About (1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone

(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone (PubChem CID 113289660) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
PubChem CID113289660
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
SMILESCOc1ccc(C(=O)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C13H16O4S/c1-9-7-11(17-2)3-4-12(9)13(14)10-5-6-18(15,16)8-10/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyJKTWNOFCCLFCKG-UHFFFAOYSA-N
XLogP1.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxy-2-methylphenyl)-piperidin-4-ylmethanone;hydrochloride
CID 115004226
(4-methoxy-2-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171947158
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
CID 115411151
(3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9083434
(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64913790
(4-methoxy-2-methylphenyl)-(thiolan-2-yl)methanone
CID 80621939
(4-methoxy-2-methylphenyl)-(5-methyloxolan-3-yl)methanone
CID 114965478
(3,3-difluorocyclohexyl)-(4-methoxy-2-methylphenyl)methanone
CID 114215515
(1,1-dioxothiolan-3-yl)-(4-methylfuran-3-yl)methanone
CID 131071085
(4-methoxy-2-methylphenyl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105084741
5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
CID 65336107
(1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone
CID 64913805

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone (CID 113289660) is (1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone is COc1ccc(C(=O)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone?
The InChIKey is JKTWNOFCCLFCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9-7-11(17-2)3-4-12(9)13(14)10-5-6-18(15,16)8-10/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone?
(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone has a molecular weight of 268.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 113289660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).