2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone

C18H17ClN2OS — CID 2810810

IUPAC2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
SMILESCC(C)n1c(SCC(=O)c2ccccc2)nc2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN2OS/c1-12(2)21-16-9-8-14(19)10-15(16)20-18(21)23-11-17(22)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyCARBQVGQWBIIAD-UHFFFAOYSA-N
MW344.87 g/mol
LogP5.25
Rot. Bonds5

About 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone

2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone (PubChem CID 2810810) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
PubChem CID2810810
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
SMILESCC(C)n1c(SCC(=O)c2ccccc2)nc2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN2OS/c1-12(2)21-16-9-8-14(19)10-15(16)20-18(21)23-11-17(22)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyCARBQVGQWBIIAD-UHFFFAOYSA-N
XLogP5.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.87
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone (CID 2810810) is 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone is CC(C)n1c(SCC(=O)c2ccccc2)nc2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is CARBQVGQWBIIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-12(2)21-16-9-8-14(19)10-15(16)20-18(21)23-11-17(22)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 344.87 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 2810810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).