N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide

C8H15N3O2S2 — CID 57138580

IUPACN-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC(S)c1ncc[nH]1
InChIInChI=1S/C8H15N3O2S2/c1-6(2)15(12,13)11-5-7(14)8-9-3-4-10-8/h3-4,6-7,11,14H,5H2,1-2H3,(H,9,10)
InChIKeyIIRIZJGTARHELU-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.71
Rot. Bonds5

About N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide

N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide (PubChem CID 57138580) has the molecular formula C8H15N3O2S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide
PubChem CID57138580
Molecular FormulaC8H15N3O2S2
Molecular Weight249.36 g/mol
Exact Mass249.06
IUPAC NameN-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC(S)c1ncc[nH]1
InChIInChI=1S/C8H15N3O2S2/c1-6(2)15(12,13)11-5-7(14)8-9-3-4-10-8/h3-4,6-7,11,14H,5H2,1-2H3,(H,9,10)
InChIKeyIIRIZJGTARHELU-UHFFFAOYSA-N
XLogP0.71
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide?
The IUPAC name of N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide (CID 57138580) is N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCC(S)c1ncc[nH]1.
What is the InChIKey of N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide?
The InChIKey is IIRIZJGTARHELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S2/c1-6(2)15(12,13)11-5-7(14)8-9-3-4-10-8/h3-4,6-7,11,14H,5H2,1-2H3,(H,9,10).
What are the key properties of N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide?
N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide has a molecular weight of 249.36 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-2-yl)-2-sulfanylethyl]propane-2-sulfonamide is sourced from PubChem (CID 57138580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).