3-methylsulfonylpropanoylcarbamic acid

C5H9NO5S — CID 117126700

IUPAC3-methylsulfonylpropanoylcarbamic acid
SMILESCS(=O)(=O)CCC(=O)NC(=O)O
InChIInChI=1S/C5H9NO5S/c1-12(10,11)3-2-4(7)6-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeyRUSNLMQPHDCIRS-UHFFFAOYSA-N
MW195.20 g/mol
LogP-0.78
Rot. Bonds3

About 3-methylsulfonylpropanoylcarbamic acid

3-methylsulfonylpropanoylcarbamic acid (PubChem CID 117126700) has the molecular formula C5H9NO5S and a molecular weight of 195.20 g/mol. Its IUPAC name is 3-methylsulfonylpropanoylcarbamic acid.

Molecular Properties

Compound Name3-methylsulfonylpropanoylcarbamic acid
PubChem CID117126700
Molecular FormulaC5H9NO5S
Molecular Weight195.20 g/mol
Exact Mass195.02
IUPAC Name3-methylsulfonylpropanoylcarbamic acid
SMILESCS(=O)(=O)CCC(=O)NC(=O)O
InChIInChI=1S/C5H9NO5S/c1-12(10,11)3-2-4(7)6-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeyRUSNLMQPHDCIRS-UHFFFAOYSA-N
XLogP-0.78
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methylsulfonylpropanoylcarbamic acid with MolForge

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

Launch Full Analysis

Related Compounds

Barium(2+);1-(carboxyamino)-1-oxopropane-2-sulfonic acid
CID 54604487
1-(Carboxyamino)-1-oxopropane-2-sulfonic acid
CID 428909
3-Methylsulfanylpropanoylcarbamic acid
CID 117126678
3-Ethylsulfanylpropanoylcarbamic acid
CID 117126680
(2-Methylsulfonylacetyl)carbamic acid
CID 117126692

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropanoylcarbamic acid?
The IUPAC name of 3-methylsulfonylpropanoylcarbamic acid (CID 117126700) is 3-methylsulfonylpropanoylcarbamic acid.
What is the SMILES notation for 3-methylsulfonylpropanoylcarbamic acid?
The canonical SMILES for 3-methylsulfonylpropanoylcarbamic acid is CS(=O)(=O)CCC(=O)NC(=O)O.
What is the InChIKey of 3-methylsulfonylpropanoylcarbamic acid?
The InChIKey is RUSNLMQPHDCIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO5S/c1-12(10,11)3-2-4(7)6-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 3-methylsulfonylpropanoylcarbamic acid?
3-methylsulfonylpropanoylcarbamic acid has a molecular weight of 195.20 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropanoylcarbamic acid is sourced from PubChem (CID 117126700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).