1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide

C6H11IN2S2 — CID 172791947

IUPAC1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide
SMILESCCC[n+]1ccn(S)c1S.[I-]
InChIInChI=1S/C6H10N2S2.HI/c1-2-3-7-4-5-8(10)6(7)9;/h4-5,10H,2-3H2,1H3;1H
InChIKeyPRMPGVFRZMYFOE-UHFFFAOYSA-N
MW302.21 g/mol
LogP-1.83
Rot. Bonds2

About 1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide

1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide (PubChem CID 172791947) has the molecular formula C6H11IN2S2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide.

Molecular Properties

Compound Name1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide
PubChem CID172791947
Molecular FormulaC6H11IN2S2
Molecular Weight302.21 g/mol
Exact Mass301.94
IUPAC Name1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide
SMILESCCC[n+]1ccn(S)c1S.[I-]
InChIInChI=1S/C6H10N2S2.HI/c1-2-3-7-4-5-8(10)6(7)9;/h4-5,10H,2-3H2,1H3;1H
InChIKeyPRMPGVFRZMYFOE-UHFFFAOYSA-N
XLogP-1.83
TPSA8.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-propylimidazol-3-ium-1-sulfonic acid
CID 141305499
1-decyl-2-ethyl-3-propylimidazol-3-ium
CID 87811634
bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate
CID 86654827
2-octyl-1-propan-2-yl-3-propylimidazol-3-ium
CID 87809194
2-ethyl-1-nonyl-3-propylimidazol-3-ium
CID 87809758
2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium
CID 87816699
2-ethyl-1-hexyl-3-propylimidazol-3-ium
CID 87811029
1-ethyl-2-hexyl-3-propylimidazol-3-ium
CID 87807866
1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87809197
1-butyl-2-hexadecyl-3-propylimidazol-3-ium
CID 87808766
1,3-dipropyl-2-tridecylimidazol-1-ium
CID 87806761
1-propyl-3-tridecyl-2-undecylimidazol-1-ium
CID 87805373

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide?
The IUPAC name of 1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide (CID 172791947) is 1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide.
What is the SMILES notation for 1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide?
The canonical SMILES for 1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide is CCC[n+]1ccn(S)c1S.[I-].
What is the InChIKey of 1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide?
The InChIKey is PRMPGVFRZMYFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S2.HI/c1-2-3-7-4-5-8(10)6(7)9;/h4-5,10H,2-3H2,1H3;1H.
What are the key properties of 1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide?
1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide has a molecular weight of 302.21 g/mol, XLogP of -1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-sulfanylimidazol-1-ium-2-thiol iodide is sourced from PubChem (CID 172791947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).