2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline

C18H18ClN3OS — CID 88652621

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccccc1C(=S=O)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C18H18ClN3OS/c1-3-22(4-2)16-8-6-5-7-13(16)17(24-23)18-20-14-10-9-12(19)11-15(14)21-18/h5-11H,3-4H2,1-2H3,(H,20,21)
InChIKeyFEBPGFFGHZBRLM-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.84
Rot. Bonds5

About 2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline

2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline (PubChem CID 88652621) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline
PubChem CID88652621
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccccc1C(=S=O)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C18H18ClN3OS/c1-3-22(4-2)16-8-6-5-7-13(16)17(24-23)18-20-14-10-9-12(19)11-15(14)21-18/h5-11H,3-4H2,1-2H3,(H,20,21)
InChIKeyFEBPGFFGHZBRLM-UHFFFAOYSA-N
XLogP3.84
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline (CID 88652621) is 2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline is CCN(CC)c1ccccc1C(=S=O)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline?
The InChIKey is FEBPGFFGHZBRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-3-22(4-2)16-8-6-5-7-13(16)17(24-23)18-20-14-10-9-12(19)11-15(14)21-18/h5-11H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline?
2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline has a molecular weight of 359.88 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)-sulfinylmethyl]-N,N-diethylaniline is sourced from PubChem (CID 88652621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).