1-(disulfanyl)ethylcarbamic acid

C3H7NO2S2 — CID 18006135

IUPAC1-(disulfanyl)ethylcarbamic acid
SMILESCC(NC(=O)O)SS
InChIInChI=1S/C3H7NO2S2/c1-2(8-7)4-3(5)6/h2,4,7H,1H3,(H,5,6)
InChIKeyICHMUNWIPPCTAW-UHFFFAOYSA-N
MW153.23 g/mol
LogP1.18
Rot. Bonds2

About 1-(disulfanyl)ethylcarbamic acid

1-(disulfanyl)ethylcarbamic acid (PubChem CID 18006135) has the molecular formula C3H7NO2S2 and a molecular weight of 153.23 g/mol. Its IUPAC name is 1-(disulfanyl)ethylcarbamic acid.

Molecular Properties

Compound Name1-(disulfanyl)ethylcarbamic acid
PubChem CID18006135
Molecular FormulaC3H7NO2S2
Molecular Weight153.23 g/mol
Exact Mass152.99
IUPAC Name1-(disulfanyl)ethylcarbamic acid
SMILESCC(NC(=O)O)SS
InChIInChI=1S/C3H7NO2S2/c1-2(8-7)4-3(5)6/h2,4,7H,1H3,(H,5,6)
InChIKeyICHMUNWIPPCTAW-UHFFFAOYSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(disulfanyl)ethylcarbamic acid 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 1-(disulfanyl)ethylcarbamic acid?
The IUPAC name of 1-(disulfanyl)ethylcarbamic acid (CID 18006135) is 1-(disulfanyl)ethylcarbamic acid.
What is the SMILES notation for 1-(disulfanyl)ethylcarbamic acid?
The canonical SMILES for 1-(disulfanyl)ethylcarbamic acid is CC(NC(=O)O)SS.
What is the InChIKey of 1-(disulfanyl)ethylcarbamic acid?
The InChIKey is ICHMUNWIPPCTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2S2/c1-2(8-7)4-3(5)6/h2,4,7H,1H3,(H,5,6).
What are the key properties of 1-(disulfanyl)ethylcarbamic acid?
1-(disulfanyl)ethylcarbamic acid has a molecular weight of 153.23 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)ethylcarbamic acid is sourced from PubChem (CID 18006135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).