2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile

C17H18ClN3OS — CID 134413709

IUPAC2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile
SMILESCn1c(S)cnc1C1CCC(Oc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C17H18ClN3OS/c1-21-16(23)10-20-17(21)11-2-5-13(6-3-11)22-14-7-4-12(9-19)15(18)8-14/h4,7-8,10-11,13,23H,2-3,5-6H2,1H3
InChIKeyCDXAMHJGUKCMND-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.34
Rot. Bonds3

About 2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile

2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile (PubChem CID 134413709) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile
PubChem CID134413709
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile
SMILESCn1c(S)cnc1C1CCC(Oc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C17H18ClN3OS/c1-21-16(23)10-20-17(21)11-2-5-13(6-3-11)22-14-7-4-12(9-19)15(18)8-14/h4,7-8,10-11,13,23H,2-3,5-6H2,1H3
InChIKeyCDXAMHJGUKCMND-UHFFFAOYSA-N
XLogP4.34
TPSA50.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile
CID 134413704
2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile
CID 58587579
2-chloro-4-[4-(1-methyl-5-propan-2-ylimidazol-2-yl)cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]oxybenzonitrile;2-chloro-4-[4-[2-oxo-2-(5-propan-2-ylpyrimidin-2-yl)ethyl]cyclohexyl]oxybenzonitrile;2-ethyl-4-[4-[2-oxo-2-(6-propan-2-yl-3-pyridinyl)ethyl]cyclohexyl]oxybenzonitrile
CID 157403434
5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide
CID 155212972
5-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155212260
4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
CID 134441275
6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
CID 176795444
2-chloro-4-[1-(3-ethylpyridine-2-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 163931755
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrazine-2-carboxamide
CID 155218483
2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile
CID 89224664
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-ethyl-5-fluoropyridine-3-carboxamide
CID 135296500
tert-butyl N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-N-methylcarbamate
CID 155321924

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile (CID 134413709) is 2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile is Cn1c(S)cnc1C1CCC(Oc2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile?
The InChIKey is CDXAMHJGUKCMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-21-16(23)10-20-17(21)11-2-5-13(6-3-11)22-14-7-4-12(9-19)15(18)8-14/h4,7-8,10-11,13,23H,2-3,5-6H2,1H3.
What are the key properties of 2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile?
2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile has a molecular weight of 347.87 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 134413709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).