(2-imidazol-1-yl-1-phenylethyl) methanedithioate

C12H12N2S2 — CID 21421121

IUPAC(2-imidazol-1-yl-1-phenylethyl) methanedithioate
SMILESS=CSC(Cn1ccnc1)c1ccccc1
InChIInChI=1S/C12H12N2S2/c15-10-16-12(8-14-7-6-13-9-14)11-4-2-1-3-5-11/h1-7,9-10,12H,8H2
InChIKeyWEGCFLWLPOVIAO-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.31
Rot. Bonds5

About (2-imidazol-1-yl-1-phenylethyl) methanedithioate

(2-imidazol-1-yl-1-phenylethyl) methanedithioate (PubChem CID 21421121) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is (2-imidazol-1-yl-1-phenylethyl) methanedithioate.

Molecular Properties

Compound Name(2-imidazol-1-yl-1-phenylethyl) methanedithioate
PubChem CID21421121
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name(2-imidazol-1-yl-1-phenylethyl) methanedithioate
SMILESS=CSC(Cn1ccnc1)c1ccccc1
InChIInChI=1S/C12H12N2S2/c15-10-16-12(8-14-7-6-13-9-14)11-4-2-1-3-5-11/h1-7,9-10,12H,8H2
InChIKeyWEGCFLWLPOVIAO-UHFFFAOYSA-N
XLogP3.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate
CID 22798678
1-(2-heptylsulfanyl-2-phenylethyl)imidazole
CID 21402516
2-imidazol-1-yl-1-phenylethanamine
CID 5195236
3-imidazol-1-yl-2-phenylpropan-1-amine
CID 64538242
1-[2-(4-fluorophenyl)-2-phenylethyl]imidazole
CID 14211259
1-[3-(2-chlorophenyl)-2-phenylpropyl]imidazole
CID 71393269
1-imidazol-1-yl-N-(1-phenylethyl)propan-2-amine
CID 43749763
(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727
3-imidazol-1-yl-2-pyridin-2-ylpropanal
CID 174716716
(2-imidazol-1-yl-1-phenylethyl) N-phenylcarbamate
CID 164618765
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)-2-sulfanylethanedithioate
CID 88823753
2-(2-imidazol-1-ylethylamino)-1-phenylethanol
CID 60689397

Frequently Asked Questions

What is the IUPAC name of (2-imidazol-1-yl-1-phenylethyl) methanedithioate?
The IUPAC name of (2-imidazol-1-yl-1-phenylethyl) methanedithioate (CID 21421121) is (2-imidazol-1-yl-1-phenylethyl) methanedithioate.
What is the SMILES notation for (2-imidazol-1-yl-1-phenylethyl) methanedithioate?
The canonical SMILES for (2-imidazol-1-yl-1-phenylethyl) methanedithioate is S=CSC(Cn1ccnc1)c1ccccc1.
What is the InChIKey of (2-imidazol-1-yl-1-phenylethyl) methanedithioate?
The InChIKey is WEGCFLWLPOVIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c15-10-16-12(8-14-7-6-13-9-14)11-4-2-1-3-5-11/h1-7,9-10,12H,8H2.
What are the key properties of (2-imidazol-1-yl-1-phenylethyl) methanedithioate?
(2-imidazol-1-yl-1-phenylethyl) methanedithioate has a molecular weight of 248.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-imidazol-1-yl-1-phenylethyl) methanedithioate is sourced from PubChem (CID 21421121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).