3-ethylsulfanylpropanoylcarbamic acid

C6H11NO3S — CID 117126680

IUPAC3-ethylsulfanylpropanoylcarbamic acid
SMILESCCSCCC(=O)NC(=O)O
InChIInChI=1S/C6H11NO3S/c1-2-11-4-3-5(8)7-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
InChIKeyQKQPEMXJYVDVIT-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.92
Rot. Bonds4

About 3-ethylsulfanylpropanoylcarbamic acid

3-ethylsulfanylpropanoylcarbamic acid (PubChem CID 117126680) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 3-ethylsulfanylpropanoylcarbamic acid.

Molecular Properties

Compound Name3-ethylsulfanylpropanoylcarbamic acid
PubChem CID117126680
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name3-ethylsulfanylpropanoylcarbamic acid
SMILESCCSCCC(=O)NC(=O)O
InChIInChI=1S/C6H11NO3S/c1-2-11-4-3-5(8)7-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
InChIKeyQKQPEMXJYVDVIT-UHFFFAOYSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylpropanoylcarbamic acid?
The IUPAC name of 3-ethylsulfanylpropanoylcarbamic acid (CID 117126680) is 3-ethylsulfanylpropanoylcarbamic acid.
What is the SMILES notation for 3-ethylsulfanylpropanoylcarbamic acid?
The canonical SMILES for 3-ethylsulfanylpropanoylcarbamic acid is CCSCCC(=O)NC(=O)O.
What is the InChIKey of 3-ethylsulfanylpropanoylcarbamic acid?
The InChIKey is QKQPEMXJYVDVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-2-11-4-3-5(8)7-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 3-ethylsulfanylpropanoylcarbamic acid?
3-ethylsulfanylpropanoylcarbamic acid has a molecular weight of 177.22 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylpropanoylcarbamic acid is sourced from PubChem (CID 117126680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).