S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate

C14H14Cl2N2OS2 — CID 88824708

IUPACS-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
SMILESCC(S)C(=O)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1
InChIInChI=1S/C14H14Cl2N2OS2/c1-9(20)14(19)21-12(10-2-4-11(15)5-3-10)13(16)18-7-6-17-8-18/h2-9,12-13,20H,1H3
InChIKeyYBINGFYMLOULDX-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.59
Rot. Bonds5

About S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate

S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate (PubChem CID 88824708) has the molecular formula C14H14Cl2N2OS2 and a molecular weight of 361.32 g/mol. Its IUPAC name is S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate.

Molecular Properties

Compound NameS-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
PubChem CID88824708
Molecular FormulaC14H14Cl2N2OS2
Molecular Weight361.32 g/mol
Exact Mass359.99
IUPAC NameS-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
SMILESCC(S)C(=O)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1
InChIInChI=1S/C14H14Cl2N2OS2/c1-9(20)14(19)21-12(10-2-4-11(15)5-3-10)13(16)18-7-6-17-8-18/h2-9,12-13,20H,1H3
InChIKeyYBINGFYMLOULDX-UHFFFAOYSA-N
XLogP4.59
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate
CID 88823445
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
[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
1-[1-chloro-2-(4-chlorophenyl)-2-phenylsulfanylethyl]imidazole
CID 70637358
O-[(4-methylphenyl)methyl] [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824618
O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824541
1-[1-chloro-2-(4-chlorophenyl)-2-(3-chlorophenyl)sulfanylethyl]imidazole
CID 70636344
1-[1-chloro-2-(4-chlorophenyl)-2-thiophen-2-ylsulfanylethyl]imidazole
CID 70620777
1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
CID 57000012
copper;carbanide;3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid;chloride
CID 88521710

Frequently Asked Questions

What is the IUPAC name of S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate?
The IUPAC name of S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate (CID 88824708) is S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate.
What is the SMILES notation for S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate?
The canonical SMILES for S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate is CC(S)C(=O)SC(c1ccc(Cl)cc1)C(Cl)n1ccnc1.
What is the InChIKey of S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate?
The InChIKey is YBINGFYMLOULDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2OS2/c1-9(20)14(19)21-12(10-2-4-11(15)5-3-10)13(16)18-7-6-17-8-18/h2-9,12-13,20H,1H3.
What are the key properties of S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate?
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate has a molecular weight of 361.32 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate is sourced from PubChem (CID 88824708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).