[2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone

C20H20N2OS2 — CID 71562814

IUPAC[2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2nc(SSC3CCCCC3)[nH]c2c1
InChIInChI=1S/C20H20N2OS2/c23-19(14-7-3-1-4-8-14)15-11-12-17-18(13-15)22-20(21-17)25-24-16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2,(H,21,22)
InChIKeyTYGGRMZGJNJNDQ-UHFFFAOYSA-N
MW368.53 g/mol
LogP5.87
Rot. Bonds5

About [2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone

[2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone (PubChem CID 71562814) has the molecular formula C20H20N2OS2 and a molecular weight of 368.53 g/mol. Its IUPAC name is [2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone
PubChem CID71562814
Molecular FormulaC20H20N2OS2
Molecular Weight368.53 g/mol
Exact Mass368.10
IUPAC Name[2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2nc(SSC3CCCCC3)[nH]c2c1
InChIInChI=1S/C20H20N2OS2/c23-19(14-7-3-1-4-8-14)15-11-12-17-18(13-15)22-20(21-17)25-24-16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2,(H,21,22)
InChIKeyTYGGRMZGJNJNDQ-UHFFFAOYSA-N
XLogP5.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone?
The IUPAC name of [2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone (CID 71562814) is [2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone.
What is the SMILES notation for [2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone?
The canonical SMILES for [2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone is O=C(c1ccccc1)c1ccc2nc(SSC3CCCCC3)[nH]c2c1.
What is the InChIKey of [2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone?
The InChIKey is TYGGRMZGJNJNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS2/c23-19(14-7-3-1-4-8-14)15-11-12-17-18(13-15)22-20(21-17)25-24-16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16H,2,5-6,9-10H2,(H,21,22).
What are the key properties of [2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone?
[2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone has a molecular weight of 368.53 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexyldisulfanyl)-3H-benzimidazol-5-yl]-phenylmethanone is sourced from PubChem (CID 71562814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).