propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate

C15H16Cl2N2O2S — CID 88823445

IUPACpropan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate
SMILESCC(C)OC(=O)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1
InChIInChI=1S/C15H16Cl2N2O2S/c1-10(2)21-15(20)22-13(11-3-5-12(16)6-4-11)14(17)19-8-7-18-9-19/h3-10,13-14H,1-2H3
InChIKeyYNJXASBTOKZPLW-UHFFFAOYSA-N
MW359.28 g/mol
LogP5.29
Rot. Bonds5

About propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate

propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate (PubChem CID 88823445) has the molecular formula C15H16Cl2N2O2S and a molecular weight of 359.28 g/mol. Its IUPAC name is propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate.

Molecular Properties

Compound Namepropan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate
PubChem CID88823445
Molecular FormulaC15H16Cl2N2O2S
Molecular Weight359.28 g/mol
Exact Mass358.03
IUPAC Namepropan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate
SMILESCC(C)OC(=O)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1
InChIInChI=1S/C15H16Cl2N2O2S/c1-10(2)21-15(20)22-13(11-3-5-12(16)6-4-11)14(17)19-8-7-18-9-19/h3-10,13-14H,1-2H3
InChIKeyYNJXASBTOKZPLW-UHFFFAOYSA-N
XLogP5.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.28
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
CID 88824708
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)ethanethioate
CID 88823868
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 4-fluorobenzenecarbodithioate
CID 88824377
O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824618
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-phenylethanedithioate
CID 88825112
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] pentanedithioate;nitric acid
CID 88824801
O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824541
1-[1-chloro-2-(4-chlorophenyl)-2-phenylsulfanylethyl]imidazole
CID 70637358
1-[1-chloro-2-(4-chlorophenyl)-2-(3-chlorophenyl)sulfanylethyl]imidazole
CID 70636344
1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
CID 57000012
1-[1-chloro-2-(4-chlorophenyl)-2-thiophen-2-ylsulfanylethyl]imidazole
CID 70620777
[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethoxy]-ethoxymethanethione
CID 88824443

Frequently Asked Questions

What is the IUPAC name of propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate?
The IUPAC name of propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate (CID 88823445) is propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate.
What is the SMILES notation for propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate?
The canonical SMILES for propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate is CC(C)OC(=O)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1.
What is the InChIKey of propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate?
The InChIKey is YNJXASBTOKZPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2S/c1-10(2)21-15(20)22-13(11-3-5-12(16)6-4-11)14(17)19-8-7-18-9-19/h3-10,13-14H,1-2H3.
What are the key properties of propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate?
propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate has a molecular weight of 359.28 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate is sourced from PubChem (CID 88823445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).