3-amino-4-sulfanylbutane-1-sulfonamide

C4H12N2O2S2 — CID 10607562

IUPAC3-amino-4-sulfanylbutane-1-sulfonamide
SMILESNC(CS)CCS(N)(=O)=O
InChIInChI=1S/C4H12N2O2S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H2,6,7,8)
InChIKeyVJPTURNLUNYYNU-UHFFFAOYSA-N
MW184.29 g/mol
LogP-1.08
Rot. Bonds4

About 3-amino-4-sulfanylbutane-1-sulfonamide

3-amino-4-sulfanylbutane-1-sulfonamide (PubChem CID 10607562) has the molecular formula C4H12N2O2S2 and a molecular weight of 184.29 g/mol. Its IUPAC name is 3-amino-4-sulfanylbutane-1-sulfonamide.

Molecular Properties

Compound Name3-amino-4-sulfanylbutane-1-sulfonamide
PubChem CID10607562
Molecular FormulaC4H12N2O2S2
Molecular Weight184.29 g/mol
Exact Mass184.03
IUPAC Name3-amino-4-sulfanylbutane-1-sulfonamide
SMILESNC(CS)CCS(N)(=O)=O
InChIInChI=1S/C4H12N2O2S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H2,6,7,8)
InChIKeyVJPTURNLUNYYNU-UHFFFAOYSA-N
XLogP-1.08
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-amino-4-sulfanylbutane-1-sulfonamide?
The IUPAC name of 3-amino-4-sulfanylbutane-1-sulfonamide (CID 10607562) is 3-amino-4-sulfanylbutane-1-sulfonamide.
What is the SMILES notation for 3-amino-4-sulfanylbutane-1-sulfonamide?
The canonical SMILES for 3-amino-4-sulfanylbutane-1-sulfonamide is NC(CS)CCS(N)(=O)=O.
What is the InChIKey of 3-amino-4-sulfanylbutane-1-sulfonamide?
The InChIKey is VJPTURNLUNYYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O2S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H2,6,7,8).
What are the key properties of 3-amino-4-sulfanylbutane-1-sulfonamide?
3-amino-4-sulfanylbutane-1-sulfonamide has a molecular weight of 184.29 g/mol, XLogP of -1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-sulfanylbutane-1-sulfonamide is sourced from PubChem (CID 10607562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).