2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide

C8H18N2O2S2 — CID 123503116

IUPAC2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide
SMILESCCCCCNS(=O)(=O)C(=S)C(C)N
InChIInChI=1S/C8H18N2O2S2/c1-3-4-5-6-10-14(11,12)8(13)7(2)9/h7,10H,3-6,9H2,1-2H3
InChIKeyCKHYXLWOFLJHCD-UHFFFAOYSA-N
MW238.38 g/mol
LogP0.77
Rot. Bonds6

About 2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide

2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide (PubChem CID 123503116) has the molecular formula C8H18N2O2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide.

Molecular Properties

Compound Name2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide
PubChem CID123503116
Molecular FormulaC8H18N2O2S2
Molecular Weight238.38 g/mol
Exact Mass238.08
IUPAC Name2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide
SMILESCCCCCNS(=O)(=O)C(=S)C(C)N
InChIInChI=1S/C8H18N2O2S2/c1-3-4-5-6-10-14(11,12)8(13)7(2)9/h7,10H,3-6,9H2,1-2H3
InChIKeyCKHYXLWOFLJHCD-UHFFFAOYSA-N
XLogP0.77
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide?
The IUPAC name of 2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide (CID 123503116) is 2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide.
What is the SMILES notation for 2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide?
The canonical SMILES for 2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide is CCCCCNS(=O)(=O)C(=S)C(C)N.
What is the InChIKey of 2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide?
The InChIKey is CKHYXLWOFLJHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S2/c1-3-4-5-6-10-14(11,12)8(13)7(2)9/h7,10H,3-6,9H2,1-2H3.
What are the key properties of 2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide?
2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide has a molecular weight of 238.38 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-pentyl-1-sulfanylidenepropane-1-sulfonamide is sourced from PubChem (CID 123503116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).