(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate

C13H16O4S — CID 5069545

IUPAC(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1ccccc1OC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16O4S/c1-10-4-2-3-5-12(10)17-13(14)8-11-6-7-18(15,16)9-11/h2-5,11H,6-9H2,1H3
InChIKeyGUNKXIPCZBAOIV-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.73
Rot. Bonds3

About (2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate

(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 5069545) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is (2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID5069545
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1ccccc1OC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16O4S/c1-10-4-2-3-5-12(10)17-13(14)8-11-6-7-18(15,16)9-11/h2-5,11H,6-9H2,1H3
InChIKeyGUNKXIPCZBAOIV-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 7092052
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide
CID 8939011
(5-methyl-2-propan-2-ylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 21234298
(2,4-dichlorophenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 4668174
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736814
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110346624
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate
CID 171977536

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of (2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate (CID 5069545) is (2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for (2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for (2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate is Cc1ccccc1OC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of (2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is GUNKXIPCZBAOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-10-4-2-3-5-12(10)17-13(14)8-11-6-7-18(15,16)9-11/h2-5,11H,6-9H2,1H3.
What are the key properties of (2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate?
(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 268.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 5069545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).