3-methylsulfanylpropanoylcarbamic acid

C5H9NO3S — CID 117126678

IUPAC3-methylsulfanylpropanoylcarbamic acid
SMILESCSCCC(=O)NC(=O)O
InChIInChI=1S/C5H9NO3S/c1-10-3-2-4(7)6-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeySTKJOEYBJPTQME-UHFFFAOYSA-N
MW163.20 g/mol
LogP0.53
Rot. Bonds3

About 3-methylsulfanylpropanoylcarbamic acid

3-methylsulfanylpropanoylcarbamic acid (PubChem CID 117126678) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 3-methylsulfanylpropanoylcarbamic acid.

Molecular Properties

Compound Name3-methylsulfanylpropanoylcarbamic acid
PubChem CID117126678
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name3-methylsulfanylpropanoylcarbamic acid
SMILESCSCCC(=O)NC(=O)O
InChIInChI=1S/C5H9NO3S/c1-10-3-2-4(7)6-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeySTKJOEYBJPTQME-UHFFFAOYSA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropanoylcarbamic acid?
The IUPAC name of 3-methylsulfanylpropanoylcarbamic acid (CID 117126678) is 3-methylsulfanylpropanoylcarbamic acid.
What is the SMILES notation for 3-methylsulfanylpropanoylcarbamic acid?
The canonical SMILES for 3-methylsulfanylpropanoylcarbamic acid is CSCCC(=O)NC(=O)O.
What is the InChIKey of 3-methylsulfanylpropanoylcarbamic acid?
The InChIKey is STKJOEYBJPTQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-10-3-2-4(7)6-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 3-methylsulfanylpropanoylcarbamic acid?
3-methylsulfanylpropanoylcarbamic acid has a molecular weight of 163.20 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropanoylcarbamic acid is sourced from PubChem (CID 117126678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).