N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide

C8H15N3O2S2 — CID 57203521

IUPACN-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCC(S)c1ncc[nH]1
InChIInChI=1S/C8H15N3O2S2/c1-15(12,13)11-4-2-3-7(14)8-9-5-6-10-8/h5-7,11,14H,2-4H2,1H3,(H,9,10)
InChIKeyQJCJWFFNHVEYER-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.71
Rot. Bonds6

About N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide

N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide (PubChem CID 57203521) has the molecular formula C8H15N3O2S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide
PubChem CID57203521
Molecular FormulaC8H15N3O2S2
Molecular Weight249.36 g/mol
Exact Mass249.06
IUPAC NameN-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCC(S)c1ncc[nH]1
InChIInChI=1S/C8H15N3O2S2/c1-15(12,13)11-4-2-3-7(14)8-9-5-6-10-8/h5-7,11,14H,2-4H2,1H3,(H,9,10)
InChIKeyQJCJWFFNHVEYER-UHFFFAOYSA-N
XLogP0.71
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide?
The IUPAC name of N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide (CID 57203521) is N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide.
What is the SMILES notation for N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide?
The canonical SMILES for N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide is CS(=O)(=O)NCCCC(S)c1ncc[nH]1.
What is the InChIKey of N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide?
The InChIKey is QJCJWFFNHVEYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S2/c1-15(12,13)11-4-2-3-7(14)8-9-5-6-10-8/h5-7,11,14H,2-4H2,1H3,(H,9,10).
What are the key properties of N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide?
N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide has a molecular weight of 249.36 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-2-yl)-4-sulfanylbutyl]methanesulfonamide is sourced from PubChem (CID 57203521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).