2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

C20H21ClN2S — CID 17489040

IUPAC2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESClc1ccc(C(SC2=NC3CCCCC3N2)c2ccccc2)cc1
InChIInChI=1S/C20H21ClN2S/c21-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)24-20-22-17-8-4-5-9-18(17)23-20/h1-3,6-7,10-13,17-19H,4-5,8-9H2,(H,22,23)
InChIKeyDTXXLHVMDKBRTQ-UHFFFAOYSA-N
MW356.92 g/mol
LogP5.43
Rot. Bonds3

About 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 17489040) has the molecular formula C20H21ClN2S and a molecular weight of 356.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID17489040
Molecular FormulaC20H21ClN2S
Molecular Weight356.92 g/mol
Exact Mass356.11
IUPAC Name2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESClc1ccc(C(SC2=NC3CCCCC3N2)c2ccccc2)cc1
InChIInChI=1S/C20H21ClN2S/c21-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)24-20-22-17-8-4-5-9-18(17)23-20/h1-3,6-7,10-13,17-19H,4-5,8-9H2,(H,22,23)
InChIKeyDTXXLHVMDKBRTQ-UHFFFAOYSA-N
XLogP5.43
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.92
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 17489040) is 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is Clc1ccc(C(SC2=NC3CCCCC3N2)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is DTXXLHVMDKBRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2S/c21-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)24-20-22-17-8-4-5-9-18(17)23-20/h1-3,6-7,10-13,17-19H,4-5,8-9H2,(H,22,23).
What are the key properties of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 356.92 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 17489040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).