(2-methylsulfanylacetyl)carbamic acid

C4H7NO3S — CID 117126615

IUPAC(2-methylsulfanylacetyl)carbamic acid
SMILESCSCC(=O)NC(=O)O
InChIInChI=1S/C4H7NO3S/c1-9-2-3(6)5-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
InChIKeyCPFUVYBRHKVWLZ-UHFFFAOYSA-N
MW149.17 g/mol
LogP0.14
Rot. Bonds2

About (2-methylsulfanylacetyl)carbamic acid

(2-methylsulfanylacetyl)carbamic acid (PubChem CID 117126615) has the molecular formula C4H7NO3S and a molecular weight of 149.17 g/mol. Its IUPAC name is (2-methylsulfanylacetyl)carbamic acid.

Molecular Properties

Compound Name(2-methylsulfanylacetyl)carbamic acid
PubChem CID117126615
Molecular FormulaC4H7NO3S
Molecular Weight149.17 g/mol
Exact Mass149.01
IUPAC Name(2-methylsulfanylacetyl)carbamic acid
SMILESCSCC(=O)NC(=O)O
InChIInChI=1S/C4H7NO3S/c1-9-2-3(6)5-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
InChIKeyCPFUVYBRHKVWLZ-UHFFFAOYSA-N
XLogP0.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylacetyl)carbamic acid?
The IUPAC name of (2-methylsulfanylacetyl)carbamic acid (CID 117126615) is (2-methylsulfanylacetyl)carbamic acid.
What is the SMILES notation for (2-methylsulfanylacetyl)carbamic acid?
The canonical SMILES for (2-methylsulfanylacetyl)carbamic acid is CSCC(=O)NC(=O)O.
What is the InChIKey of (2-methylsulfanylacetyl)carbamic acid?
The InChIKey is CPFUVYBRHKVWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3S/c1-9-2-3(6)5-4(7)8/h2H2,1H3,(H,5,6)(H,7,8).
What are the key properties of (2-methylsulfanylacetyl)carbamic acid?
(2-methylsulfanylacetyl)carbamic acid has a molecular weight of 149.17 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylacetyl)carbamic acid is sourced from PubChem (CID 117126615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).