2-(3-imidazol-1-ylpropylsulfanyl)ethanol

C8H14N2OS — CID 61492872

IUPAC2-(3-imidazol-1-ylpropylsulfanyl)ethanol
SMILESOCCSCCCn1ccnc1
InChIInChI=1S/C8H14N2OS/c11-5-7-12-6-1-3-10-4-2-9-8-10/h2,4,8,11H,1,3,5-7H2
InChIKeySEFRDNFZKZBDPH-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.00
Rot. Bonds6

About 2-(3-imidazol-1-ylpropylsulfanyl)ethanol

2-(3-imidazol-1-ylpropylsulfanyl)ethanol (PubChem CID 61492872) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylsulfanyl)ethanol.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylsulfanyl)ethanol
PubChem CID61492872
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name2-(3-imidazol-1-ylpropylsulfanyl)ethanol
SMILESOCCSCCCn1ccnc1
InChIInChI=1S/C8H14N2OS/c11-5-7-12-6-1-3-10-4-2-9-8-10/h2,4,8,11H,1,3,5-7H2
InChIKeySEFRDNFZKZBDPH-UHFFFAOYSA-N
XLogP1.00
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-imidazol-1-ylethanol
CID 159023310
2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide
CID 100708912
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
CID 61493042
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate
CID 107776266
3-[2,3-dihydroxypropyl(3-imidazol-1-ylpropyl)amino]propane-1,2-diol
CID 71321684
6-imidazol-1-yl-3-methylhexan-1-ol
CID 144712002
4-imidazol-1-ylbutanenitrile
CID 10855507
1-(3-chloropropyl)imidazole;hydrochloride
CID 75539477
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194
4-imidazol-1-ylbutylhydrazine
CID 86114724

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropylsulfanyl)ethanol?
The IUPAC name of 2-(3-imidazol-1-ylpropylsulfanyl)ethanol (CID 61492872) is 2-(3-imidazol-1-ylpropylsulfanyl)ethanol.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylsulfanyl)ethanol?
The canonical SMILES for 2-(3-imidazol-1-ylpropylsulfanyl)ethanol is OCCSCCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylsulfanyl)ethanol?
The InChIKey is SEFRDNFZKZBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c11-5-7-12-6-1-3-10-4-2-9-8-10/h2,4,8,11H,1,3,5-7H2.
What are the key properties of 2-(3-imidazol-1-ylpropylsulfanyl)ethanol?
2-(3-imidazol-1-ylpropylsulfanyl)ethanol has a molecular weight of 186.28 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylsulfanyl)ethanol is sourced from PubChem (CID 61492872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).