7-imidazol-1-ylheptane-1-thiol

C10H18N2S — CID 156850258

IUPAC7-imidazol-1-ylheptane-1-thiol
SMILESSCCCCCCCn1ccnc1
InChIInChI=1S/C10H18N2S/c13-9-5-3-1-2-4-7-12-8-6-11-10-12/h6,8,10,13H,1-5,7,9H2
InChIKeyAPDNKAIZRRABKX-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.76
Rot. Bonds7

About 7-imidazol-1-ylheptane-1-thiol

7-imidazol-1-ylheptane-1-thiol (PubChem CID 156850258) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 7-imidazol-1-ylheptane-1-thiol.

Molecular Properties

Compound Name7-imidazol-1-ylheptane-1-thiol
PubChem CID156850258
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name7-imidazol-1-ylheptane-1-thiol
SMILESSCCCCCCCn1ccnc1
InChIInChI=1S/C10H18N2S/c13-9-5-3-1-2-4-7-12-8-6-11-10-12/h6,8,10,13H,1-5,7,9H2
InChIKeyAPDNKAIZRRABKX-UHFFFAOYSA-N
XLogP2.76
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
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

1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
1-nonylimidazole;hydrobromide
CID 175434544
1-(11,11-dimethyldodecyl)imidazole
CID 118887404
1-(7-methyloctyl)imidazole
CID 59001100
bis(1-butylimidazole);heptane;dihydrobromide
CID 175107148
carbonic acid;1-dodecylimidazole
CID 175596781
3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 19864194
1-(3-chloropropyl)imidazole;hydrochloride
CID 75539477
4-imidazol-1-ylbutylhydrazine
CID 86114724
1-(8-methylsulfinyloctyl)imidazole
CID 12870534
1-(13-ethoxytridecyl)imidazole
CID 145255635
acetic acid;1-decylimidazole
CID 175546754

Frequently Asked Questions

What is the IUPAC name of 7-imidazol-1-ylheptane-1-thiol?
The IUPAC name of 7-imidazol-1-ylheptane-1-thiol (CID 156850258) is 7-imidazol-1-ylheptane-1-thiol.
What is the SMILES notation for 7-imidazol-1-ylheptane-1-thiol?
The canonical SMILES for 7-imidazol-1-ylheptane-1-thiol is SCCCCCCCn1ccnc1.
What is the InChIKey of 7-imidazol-1-ylheptane-1-thiol?
The InChIKey is APDNKAIZRRABKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c13-9-5-3-1-2-4-7-12-8-6-11-10-12/h6,8,10,13H,1-5,7,9H2.
What are the key properties of 7-imidazol-1-ylheptane-1-thiol?
7-imidazol-1-ylheptane-1-thiol has a molecular weight of 198.33 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imidazol-1-ylheptane-1-thiol is sourced from PubChem (CID 156850258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).