3-(1H-imidazol-2-ylsulfanyl)propan-1-ol

C6H10N2OS — CID 19031092

IUPAC3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
SMILESOCCCSc1ncc[nH]1
InChIInChI=1S/C6H10N2OS/c9-4-1-5-10-6-7-2-3-8-6/h2-3,9H,1,4-5H2,(H,7,8)
InChIKeySWBJNBZRJHSLLZ-UHFFFAOYSA-N
MW158.23 g/mol
LogP0.88
Rot. Bonds4

About 3-(1H-imidazol-2-ylsulfanyl)propan-1-ol

3-(1H-imidazol-2-ylsulfanyl)propan-1-ol (PubChem CID 19031092) has the molecular formula C6H10N2OS and a molecular weight of 158.23 g/mol. Its IUPAC name is 3-(1H-imidazol-2-ylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
PubChem CID19031092
Molecular FormulaC6H10N2OS
Molecular Weight158.23 g/mol
Exact Mass158.05
IUPAC Name3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
SMILESOCCCSc1ncc[nH]1
InChIInChI=1S/C6H10N2OS/c9-4-1-5-10-6-7-2-3-8-6/h2-3,9H,1,4-5H2,(H,7,8)
InChIKeySWBJNBZRJHSLLZ-UHFFFAOYSA-N
XLogP0.88
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)propan-1-ol?
The IUPAC name of 3-(1H-imidazol-2-ylsulfanyl)propan-1-ol (CID 19031092) is 3-(1H-imidazol-2-ylsulfanyl)propan-1-ol.
What is the SMILES notation for 3-(1H-imidazol-2-ylsulfanyl)propan-1-ol?
The canonical SMILES for 3-(1H-imidazol-2-ylsulfanyl)propan-1-ol is OCCCSc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-ylsulfanyl)propan-1-ol?
The InChIKey is SWBJNBZRJHSLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2OS/c9-4-1-5-10-6-7-2-3-8-6/h2-3,9H,1,4-5H2,(H,7,8).
What are the key properties of 3-(1H-imidazol-2-ylsulfanyl)propan-1-ol?
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol has a molecular weight of 158.23 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-ylsulfanyl)propan-1-ol is sourced from PubChem (CID 19031092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).