2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol

C16H14BrClN2OS — CID 8544229

IUPAC2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol
SMILESOCCn1c(CSc2ccc(Br)cc2)nc2ccc(Cl)cc21
InChIInChI=1S/C16H14BrClN2OS/c17-11-1-4-13(5-2-11)22-10-16-19-14-6-3-12(18)9-15(14)20(16)7-8-21/h1-6,9,21H,7-8,10H2
InChIKeyDWJTYURHCNILFR-UHFFFAOYSA-N
MW397.73 g/mol
LogP4.74
Rot. Bonds5

About 2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol

2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol (PubChem CID 8544229) has the molecular formula C16H14BrClN2OS and a molecular weight of 397.73 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol
PubChem CID8544229
Molecular FormulaC16H14BrClN2OS
Molecular Weight397.73 g/mol
Exact Mass395.97
IUPAC Name2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol
SMILESOCCn1c(CSc2ccc(Br)cc2)nc2ccc(Cl)cc21
InChIInChI=1S/C16H14BrClN2OS/c17-11-1-4-13(5-2-11)22-10-16-19-14-6-3-12(18)9-15(14)20(16)7-8-21/h1-6,9,21H,7-8,10H2
InChIKeyDWJTYURHCNILFR-UHFFFAOYSA-N
XLogP4.74
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.73
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol?
The IUPAC name of 2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol (CID 8544229) is 2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol is OCCn1c(CSc2ccc(Br)cc2)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol?
The InChIKey is DWJTYURHCNILFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2OS/c17-11-1-4-13(5-2-11)22-10-16-19-14-6-3-12(18)9-15(14)20(16)7-8-21/h1-6,9,21H,7-8,10H2.
What are the key properties of 2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol?
2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol has a molecular weight of 397.73 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)sulfanylmethyl]-6-chlorobenzimidazol-1-yl]ethanol is sourced from PubChem (CID 8544229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).