4-prop-2-ynylsulfanylpyridine-3-sulfonamide

C8H8N2O2S2 — CID 46907399

IUPAC4-prop-2-ynylsulfanylpyridine-3-sulfonamide
SMILESC#CCSc1ccncc1S(N)(=O)=O
InChIInChI=1S/C8H8N2O2S2/c1-2-5-13-7-3-4-10-6-8(7)14(9,11)12/h1,3-4,6H,5H2,(H2,9,11,12)
InChIKeyDGLKDMDQEUWHSZ-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.45
Rot. Bonds3

About 4-prop-2-ynylsulfanylpyridine-3-sulfonamide

4-prop-2-ynylsulfanylpyridine-3-sulfonamide (PubChem CID 46907399) has the molecular formula C8H8N2O2S2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-prop-2-ynylsulfanylpyridine-3-sulfonamide.

Molecular Properties

Compound Name4-prop-2-ynylsulfanylpyridine-3-sulfonamide
PubChem CID46907399
Molecular FormulaC8H8N2O2S2
Molecular Weight228.30 g/mol
Exact Mass228.00
IUPAC Name4-prop-2-ynylsulfanylpyridine-3-sulfonamide
SMILESC#CCSc1ccncc1S(N)(=O)=O
InChIInChI=1S/C8H8N2O2S2/c1-2-5-13-7-3-4-10-6-8(7)14(9,11)12/h1,3-4,6H,5H2,(H2,9,11,12)
InChIKeyDGLKDMDQEUWHSZ-UHFFFAOYSA-N
XLogP0.45
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynylsulfanylpyridine-3-sulfonamide?
The IUPAC name of 4-prop-2-ynylsulfanylpyridine-3-sulfonamide (CID 46907399) is 4-prop-2-ynylsulfanylpyridine-3-sulfonamide.
What is the SMILES notation for 4-prop-2-ynylsulfanylpyridine-3-sulfonamide?
The canonical SMILES for 4-prop-2-ynylsulfanylpyridine-3-sulfonamide is C#CCSc1ccncc1S(N)(=O)=O.
What is the InChIKey of 4-prop-2-ynylsulfanylpyridine-3-sulfonamide?
The InChIKey is DGLKDMDQEUWHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S2/c1-2-5-13-7-3-4-10-6-8(7)14(9,11)12/h1,3-4,6H,5H2,(H2,9,11,12).
What are the key properties of 4-prop-2-ynylsulfanylpyridine-3-sulfonamide?
4-prop-2-ynylsulfanylpyridine-3-sulfonamide has a molecular weight of 228.30 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynylsulfanylpyridine-3-sulfonamide is sourced from PubChem (CID 46907399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).