2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium

C16H22Cl2NOSZr- — CID 23399856

IUPAC2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium
SMILESCOc1cc(C)c([S-])c(/C=N/CC2CCCCC2)c1.Cl[Zr]Cl
InChIInChI=1S/C16H23NOS.2ClH.Zr/c1-12-8-15(18-2)9-14(16(12)19)11-17-10-13-6-4-3-5-7-13;;;/h8-9,11,13,19H,3-7,10H2,1-2H3;2*1H;/q;;;+2/p-3/b17-11+;;;
InChIKeyBJHXVXSTIIIBRR-IPPFNBFJSA-K
MW438.56 g/mol
LogP5.29
Rot. Bonds4

About 2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium

2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium (PubChem CID 23399856) has the molecular formula C16H22Cl2NOSZr- and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium.

Molecular Properties

Compound Name2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium
PubChem CID23399856
Molecular FormulaC16H22Cl2NOSZr-
Molecular Weight438.56 g/mol
Exact Mass435.99
IUPAC Name2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium
SMILESCOc1cc(C)c([S-])c(/C=N/CC2CCCCC2)c1.Cl[Zr]Cl
InChIInChI=1S/C16H23NOS.2ClH.Zr/c1-12-8-15(18-2)9-14(16(12)19)11-17-10-13-6-4-3-5-7-13;;;/h8-9,11,13,19H,3-7,10H2,1-2H3;2*1H;/q;;;+2/p-3/b17-11+;;;
InChIKeyBJHXVXSTIIIBRR-IPPFNBFJSA-K
XLogP5.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium?
The IUPAC name of 2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium (CID 23399856) is 2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium.
What is the SMILES notation for 2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium?
The canonical SMILES for 2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium is COc1cc(C)c([S-])c(/C=N/CC2CCCCC2)c1.Cl[Zr]Cl.
What is the InChIKey of 2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium?
The InChIKey is BJHXVXSTIIIBRR-IPPFNBFJSA-K. The full InChI is InChI=1S/C16H23NOS.2ClH.Zr/c1-12-8-15(18-2)9-14(16(12)19)11-17-10-13-6-4-3-5-7-13;;;/h8-9,11,13,19H,3-7,10H2,1-2H3;2*1H;/q;;;+2/p-3/b17-11+;;;.
What are the key properties of 2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium?
2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium has a molecular weight of 438.56 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyliminomethyl)-4-methoxy-6-methylbenzenethiolate;dichlorozirconium is sourced from PubChem (CID 23399856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).