phenyl N-(1,1-dioxothiolan-3-yl)carbamate

C11H13NO4S — CID 2897509

IUPACphenyl N-(1,1-dioxothiolan-3-yl)carbamate
SMILESO=C(NC1CCS(=O)(=O)C1)Oc1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(16-10-4-2-1-3-5-10)12-9-6-7-17(14,15)8-9/h1-5,9H,6-8H2,(H,12,13)
InChIKeyRYUKATRJFGVLCQ-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.96
Rot. Bonds2

About phenyl N-(1,1-dioxothiolan-3-yl)carbamate

phenyl N-(1,1-dioxothiolan-3-yl)carbamate (PubChem CID 2897509) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is phenyl N-(1,1-dioxothiolan-3-yl)carbamate.

Molecular Properties

Compound Namephenyl N-(1,1-dioxothiolan-3-yl)carbamate
PubChem CID2897509
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Namephenyl N-(1,1-dioxothiolan-3-yl)carbamate
SMILESO=C(NC1CCS(=O)(=O)C1)Oc1ccccc1
InChIInChI=1S/C11H13NO4S/c13-11(16-10-4-2-1-3-5-10)12-9-6-7-17(14,15)8-9/h1-5,9H,6-8H2,(H,12,13)
InChIKeyRYUKATRJFGVLCQ-UHFFFAOYSA-N
XLogP0.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze phenyl N-(1,1-dioxothiolan-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl N-(1,1-dioxothiolan-3-yl)carbamate?
The IUPAC name of phenyl N-(1,1-dioxothiolan-3-yl)carbamate (CID 2897509) is phenyl N-(1,1-dioxothiolan-3-yl)carbamate.
What is the SMILES notation for phenyl N-(1,1-dioxothiolan-3-yl)carbamate?
The canonical SMILES for phenyl N-(1,1-dioxothiolan-3-yl)carbamate is O=C(NC1CCS(=O)(=O)C1)Oc1ccccc1.
What is the InChIKey of phenyl N-(1,1-dioxothiolan-3-yl)carbamate?
The InChIKey is RYUKATRJFGVLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-11(16-10-4-2-1-3-5-10)12-9-6-7-17(14,15)8-9/h1-5,9H,6-8H2,(H,12,13).
What are the key properties of phenyl N-(1,1-dioxothiolan-3-yl)carbamate?
phenyl N-(1,1-dioxothiolan-3-yl)carbamate has a molecular weight of 255.29 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(1,1-dioxothiolan-3-yl)carbamate is sourced from PubChem (CID 2897509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).