5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol

C8H14N2S2 — CID 107784746

IUPAC5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol
SMILESSCCCCCSc1ncc[nH]1
InChIInChI=1S/C8H14N2S2/c11-6-2-1-3-7-12-8-9-4-5-10-8/h4-5,11H,1-3,6-7H2,(H,9,10)
InChIKeyAQVAVQWXOYXJQU-UHFFFAOYSA-N
MW202.35 g/mol
LogP2.60
Rot. Bonds6

About 5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol

5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol (PubChem CID 107784746) has the molecular formula C8H14N2S2 and a molecular weight of 202.35 g/mol. Its IUPAC name is 5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol.

Molecular Properties

Compound Name5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol
PubChem CID107784746
Molecular FormulaC8H14N2S2
Molecular Weight202.35 g/mol
Exact Mass202.06
IUPAC Name5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol
SMILESSCCCCCSc1ncc[nH]1
InChIInChI=1S/C8H14N2S2/c11-6-2-1-3-7-12-8-9-4-5-10-8/h4-5,11H,1-3,6-7H2,(H,9,10)
InChIKeyAQVAVQWXOYXJQU-UHFFFAOYSA-N
XLogP2.60
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol
CID 107784739
4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
CID 107780906
2-(3-bromopropylsulfanyl)-1H-imidazole
CID 107779117
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092
5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
CID 107778975
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-prop-2-ynylsulfanyl-1H-imidazole
CID 55287581

Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol?
The IUPAC name of 5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol (CID 107784746) is 5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol.
What is the SMILES notation for 5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol?
The canonical SMILES for 5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol is SCCCCCSc1ncc[nH]1.
What is the InChIKey of 5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol?
The InChIKey is AQVAVQWXOYXJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S2/c11-6-2-1-3-7-12-8-9-4-5-10-8/h4-5,11H,1-3,6-7H2,(H,9,10).
What are the key properties of 5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol?
5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol has a molecular weight of 202.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol is sourced from PubChem (CID 107784746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).