(5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol

C10H14N2S — CID 91226273

IUPAC(5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol
SMILESC=Cc1c(C=CC)nc(CS)n1C
InChIInChI=1S/C10H14N2S/c1-4-6-8-9(5-2)12(3)10(7-13)11-8/h4-6,13H,2,7H2,1,3H3
InChIKeyJLYSBSRPWAXNLH-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.53
Rot. Bonds3

About (5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol

(5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol (PubChem CID 91226273) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is (5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol
PubChem CID91226273
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name(5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol
SMILESC=Cc1c(C=CC)nc(CS)n1C
InChIInChI=1S/C10H14N2S/c1-4-6-8-9(5-2)12(3)10(7-13)11-8/h4-6,13H,2,7H2,1,3H3
InChIKeyJLYSBSRPWAXNLH-UHFFFAOYSA-N
XLogP2.53
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol?
The IUPAC name of (5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol (CID 91226273) is (5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol.
What is the SMILES notation for (5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol?
The canonical SMILES for (5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol is C=Cc1c(C=CC)nc(CS)n1C.
What is the InChIKey of (5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol?
The InChIKey is JLYSBSRPWAXNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-4-6-8-9(5-2)12(3)10(7-13)11-8/h4-6,13H,2,7H2,1,3H3.
What are the key properties of (5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol?
(5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol has a molecular weight of 194.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethenyl-1-methyl-4-prop-1-enylimidazol-2-yl)methanethiol is sourced from PubChem (CID 91226273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).