4-(1H-imidazol-2-ylsulfanyl)butan-1-ol

C7H12N2OS — CID 107780906

IUPAC4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
SMILESOCCCCSc1ncc[nH]1
InChIInChI=1S/C7H12N2OS/c10-5-1-2-6-11-7-8-3-4-9-7/h3-4,10H,1-2,5-6H2,(H,8,9)
InChIKeyDSEUCJUMOGDERI-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.27
Rot. Bonds5

About 4-(1H-imidazol-2-ylsulfanyl)butan-1-ol

4-(1H-imidazol-2-ylsulfanyl)butan-1-ol (PubChem CID 107780906) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
PubChem CID107780906
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
SMILESOCCCCSc1ncc[nH]1
InChIInChI=1S/C7H12N2OS/c10-5-1-2-6-11-7-8-3-4-9-7/h3-4,10H,1-2,5-6H2,(H,8,9)
InChIKeyDSEUCJUMOGDERI-UHFFFAOYSA-N
XLogP1.27
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.27
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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Related Compounds

3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092
5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol
CID 107784746
9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol
CID 107784739
5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
CID 107778975
2-(3-bromopropylsulfanyl)-1H-imidazole
CID 107779117
3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 107781358
6-(1H-imidazol-2-ylsulfanyl)-N-methylhexan-2-amine
CID 107783913
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)propan-1-amine
CID 107781363
ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate
CID 103705443
6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106832428
4-(1H-imidazol-2-ylsulfanyl)-N-(2-methoxyethyl)butan-1-amine
CID 107782443
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
CID 107781855

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)butan-1-ol?
The IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)butan-1-ol (CID 107780906) is 4-(1H-imidazol-2-ylsulfanyl)butan-1-ol.
What is the SMILES notation for 4-(1H-imidazol-2-ylsulfanyl)butan-1-ol?
The canonical SMILES for 4-(1H-imidazol-2-ylsulfanyl)butan-1-ol is OCCCCSc1ncc[nH]1.
What is the InChIKey of 4-(1H-imidazol-2-ylsulfanyl)butan-1-ol?
The InChIKey is DSEUCJUMOGDERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c10-5-1-2-6-11-7-8-3-4-9-7/h3-4,10H,1-2,5-6H2,(H,8,9).
What are the key properties of 4-(1H-imidazol-2-ylsulfanyl)butan-1-ol?
4-(1H-imidazol-2-ylsulfanyl)butan-1-ol has a molecular weight of 172.25 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylsulfanyl)butan-1-ol is sourced from PubChem (CID 107780906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).