3-sulfanylpentanediamide

C5H10N2O2S — CID 87903266

IUPAC3-sulfanylpentanediamide
SMILESNC(=O)CC(S)CC(N)=O
InChIInChI=1S/C5H10N2O2S/c6-4(8)1-3(10)2-5(7)9/h3,10H,1-2H2,(H2,6,8)(H2,7,9)
InChIKeyMCCROPAFGJATJU-UHFFFAOYSA-N
MW162.21 g/mol
LogP-0.96
Rot. Bonds4

About 3-sulfanylpentanediamide

3-sulfanylpentanediamide (PubChem CID 87903266) has the molecular formula C5H10N2O2S and a molecular weight of 162.21 g/mol. Its IUPAC name is 3-sulfanylpentanediamide.

Molecular Properties

Compound Name3-sulfanylpentanediamide
PubChem CID87903266
Molecular FormulaC5H10N2O2S
Molecular Weight162.21 g/mol
Exact Mass162.05
IUPAC Name3-sulfanylpentanediamide
SMILESNC(=O)CC(S)CC(N)=O
InChIInChI=1S/C5H10N2O2S/c6-4(8)1-3(10)2-5(7)9/h3,10H,1-2H2,(H2,6,8)(H2,7,9)
InChIKeyMCCROPAFGJATJU-UHFFFAOYSA-N
XLogP-0.96
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpentanediamide?
The IUPAC name of 3-sulfanylpentanediamide (CID 87903266) is 3-sulfanylpentanediamide.
What is the SMILES notation for 3-sulfanylpentanediamide?
The canonical SMILES for 3-sulfanylpentanediamide is NC(=O)CC(S)CC(N)=O.
What is the InChIKey of 3-sulfanylpentanediamide?
The InChIKey is MCCROPAFGJATJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2S/c6-4(8)1-3(10)2-5(7)9/h3,10H,1-2H2,(H2,6,8)(H2,7,9).
What are the key properties of 3-sulfanylpentanediamide?
3-sulfanylpentanediamide has a molecular weight of 162.21 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpentanediamide is sourced from PubChem (CID 87903266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).