3-(1H-imidazol-2-yldisulfanyl)butan-2-ol

C7H12N2OS2 — CID 10219889

IUPAC3-(1H-imidazol-2-yldisulfanyl)butan-2-ol
SMILESCC(O)C(C)SSc1ncc[nH]1
InChIInChI=1S/C7H12N2OS2/c1-5(10)6(2)11-12-7-8-3-4-9-7/h3-6,10H,1-2H3,(H,8,9)
InChIKeyNQQRNMLDTOJWNQ-UHFFFAOYSA-N
MW204.32 g/mol
LogP1.92
Rot. Bonds4

About 3-(1H-imidazol-2-yldisulfanyl)butan-2-ol

3-(1H-imidazol-2-yldisulfanyl)butan-2-ol (PubChem CID 10219889) has the molecular formula C7H12N2OS2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yldisulfanyl)butan-2-ol.

Molecular Properties

Compound Name3-(1H-imidazol-2-yldisulfanyl)butan-2-ol
PubChem CID10219889
Molecular FormulaC7H12N2OS2
Molecular Weight204.32 g/mol
Exact Mass204.04
IUPAC Name3-(1H-imidazol-2-yldisulfanyl)butan-2-ol
SMILESCC(O)C(C)SSc1ncc[nH]1
InChIInChI=1S/C7H12N2OS2/c1-5(10)6(2)11-12-7-8-3-4-9-7/h3-6,10H,1-2H3,(H,8,9)
InChIKeyNQQRNMLDTOJWNQ-UHFFFAOYSA-N
XLogP1.92
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yldisulfanyl)butan-2-ol?
The IUPAC name of 3-(1H-imidazol-2-yldisulfanyl)butan-2-ol (CID 10219889) is 3-(1H-imidazol-2-yldisulfanyl)butan-2-ol.
What is the SMILES notation for 3-(1H-imidazol-2-yldisulfanyl)butan-2-ol?
The canonical SMILES for 3-(1H-imidazol-2-yldisulfanyl)butan-2-ol is CC(O)C(C)SSc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-yldisulfanyl)butan-2-ol?
The InChIKey is NQQRNMLDTOJWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS2/c1-5(10)6(2)11-12-7-8-3-4-9-7/h3-6,10H,1-2H3,(H,8,9).
What are the key properties of 3-(1H-imidazol-2-yldisulfanyl)butan-2-ol?
3-(1H-imidazol-2-yldisulfanyl)butan-2-ol has a molecular weight of 204.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yldisulfanyl)butan-2-ol is sourced from PubChem (CID 10219889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).