(3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate

C13H17NO4S — CID 663885

IUPAC(3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate
SMILESCc1ccc(OC(=O)NC2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C13H17NO4S/c1-9-3-4-12(7-10(9)2)18-13(15)14-11-5-6-19(16,17)8-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyWSDRQZPNKRFPCD-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.58
Rot. Bonds2

About (3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate

(3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate (PubChem CID 663885) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate
PubChem CID663885
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate
SMILESCc1ccc(OC(=O)NC2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C13H17NO4S/c1-9-3-4-12(7-10(9)2)18-13(15)14-11-5-6-19(16,17)8-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyWSDRQZPNKRFPCD-UHFFFAOYSA-N
XLogP1.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate?
The IUPAC name of (3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate (CID 663885) is (3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate.
What is the SMILES notation for (3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate?
The canonical SMILES for (3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate is Cc1ccc(OC(=O)NC2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate?
The InChIKey is WSDRQZPNKRFPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-3-4-12(7-10(9)2)18-13(15)14-11-5-6-19(16,17)8-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of (3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate?
(3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate has a molecular weight of 283.35 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) N-(1,1-dioxothiolan-3-yl)carbamate is sourced from PubChem (CID 663885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).