2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole

C17H15ClN2S — CID 70637613

IUPAC2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole
SMILESClc1cccc(CSc2ccccc2Cc2ncc[nH]2)c1
InChIInChI=1S/C17H15ClN2S/c18-15-6-3-4-13(10-15)12-21-16-7-2-1-5-14(16)11-17-19-8-9-20-17/h1-10H,11-12H2,(H,19,20)
InChIKeyDAPHDJQFSALVFH-UHFFFAOYSA-N
MW314.84 g/mol
LogP4.95
Rot. Bonds5

About 2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole

2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole (PubChem CID 70637613) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole.

Molecular Properties

Compound Name2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole
PubChem CID70637613
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole
SMILESClc1cccc(CSc2ccccc2Cc2ncc[nH]2)c1
InChIInChI=1S/C17H15ClN2S/c18-15-6-3-4-13(10-15)12-21-16-7-2-1-5-14(16)11-17-19-8-9-20-17/h1-10H,11-12H2,(H,19,20)
InChIKeyDAPHDJQFSALVFH-UHFFFAOYSA-N
XLogP4.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
2-[2-chloro-2-(3-chlorophenyl)ethyl]-1H-imidazole
CID 61086064
(2R)-N-[(3-chlorophenyl)methyl]-N-(1H-imidazol-2-ylmethyl)butan-2-amine
CID 95046964
2-(1H-imidazol-2-ylmethylsulfanyl)aniline
CID 130603993
(E)-1-(3-chlorophenyl)-3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-en-1-ol
CID 88638081
CID 88515189
CID 88515189
3-benzyl-2-(1H-imidazol-2-ylmethyl)pyridine
CID 172839136
2-[(4-chloro-2-thiophen-2-ylphenyl)methyl]-1H-imidazole
CID 91127273
1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
CID 45377271
2-[[2-(1-benzofuran-2-yl)-5-chlorophenyl]methyl]-1H-imidazole
CID 90751232
CID 88515139
CID 88515139
acetonitrile;2-benzyl-1H-imidazole
CID 23033706

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole?
The IUPAC name of 2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole (CID 70637613) is 2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole.
What is the SMILES notation for 2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole?
The canonical SMILES for 2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole is Clc1cccc(CSc2ccccc2Cc2ncc[nH]2)c1.
What is the InChIKey of 2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole?
The InChIKey is DAPHDJQFSALVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c18-15-6-3-4-13(10-15)12-21-16-7-2-1-5-14(16)11-17-19-8-9-20-17/h1-10H,11-12H2,(H,19,20).
What are the key properties of 2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole?
2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole has a molecular weight of 314.84 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole is sourced from PubChem (CID 70637613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).