2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane

C9H17ClN2OS — CID 138712713

IUPAC2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1cnc(Cl)c1
InChIInChI=1S/C9H17ClN2OS/c1-14(2,3)5-4-13-8-12-6-9(10)11-7-12/h6-7H,4-5,8H2,1-3H3
InChIKeyQIKSOKJGBMYNFK-UHFFFAOYSA-N
MW236.77 g/mol
LogP2.20
Rot. Bonds5

About 2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane

2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 138712713) has the molecular formula C9H17ClN2OS and a molecular weight of 236.77 g/mol. Its IUPAC name is 2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID138712713
Molecular FormulaC9H17ClN2OS
Molecular Weight236.77 g/mol
Exact Mass236.08
IUPAC Name2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1cnc(Cl)c1
InChIInChI=1S/C9H17ClN2OS/c1-14(2,3)5-4-13-8-12-6-9(10)11-7-12/h6-7H,4-5,8H2,1-3H3
InChIKeyQIKSOKJGBMYNFK-UHFFFAOYSA-N
XLogP2.20
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.77
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (CID 138712713) is 2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is CS(C)(C)CCOCn1cnc(Cl)c1.
What is the InChIKey of 2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is QIKSOKJGBMYNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2OS/c1-14(2,3)5-4-13-8-12-6-9(10)11-7-12/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 236.77 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 138712713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).