9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol

C12H22N2S2 — CID 107784739

IUPAC9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol
SMILESSCCCCCCCCCSc1ncc[nH]1
InChIInChI=1S/C12H22N2S2/c15-10-6-4-2-1-3-5-7-11-16-12-13-8-9-14-12/h8-9,15H,1-7,10-11H2,(H,13,14)
InChIKeyBMZVTGOOQNPNCD-UHFFFAOYSA-N
MW258.46 g/mol
LogP4.16
Rot. Bonds10

About 9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol

9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol (PubChem CID 107784739) has the molecular formula C12H22N2S2 and a molecular weight of 258.46 g/mol. Its IUPAC name is 9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol.

Molecular Properties

Compound Name9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol
PubChem CID107784739
Molecular FormulaC12H22N2S2
Molecular Weight258.46 g/mol
Exact Mass258.12
IUPAC Name9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol
SMILESSCCCCCCCCCSc1ncc[nH]1
InChIInChI=1S/C12H22N2S2/c15-10-6-4-2-1-3-5-7-11-16-12-13-8-9-14-12/h8-9,15H,1-7,10-11H2,(H,13,14)
InChIKeyBMZVTGOOQNPNCD-UHFFFAOYSA-N
XLogP4.16
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 54.16
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

5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol
CID 107784746
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 9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol?
The IUPAC name of 9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol (CID 107784739) is 9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol.
What is the SMILES notation for 9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol?
The canonical SMILES for 9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol is SCCCCCCCCCSc1ncc[nH]1.
What is the InChIKey of 9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol?
The InChIKey is BMZVTGOOQNPNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S2/c15-10-6-4-2-1-3-5-7-11-16-12-13-8-9-14-12/h8-9,15H,1-7,10-11H2,(H,13,14).
What are the key properties of 9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol?
9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol has a molecular weight of 258.46 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol is sourced from PubChem (CID 107784739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).