cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate

C28H29Cl2NOS3 — CID 173087320

IUPACcyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESClc1ccc(SC(CC(=NSc2ccccc2)OCC2CCCCC2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H29Cl2NOS3/c29-22-11-15-24(16-12-22)33-28(34-25-17-13-23(30)14-18-25)19-27(31-35-26-9-5-2-6-10-26)32-20-21-7-3-1-4-8-21/h2,5-6,9-18,21,28H,1,3-4,7-8,19-20H2
InChIKeyWGYFIYYKEFPCLY-UHFFFAOYSA-N
MW562.65 g/mol
LogP10.30
Rot. Bonds10

About cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate

cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate (PubChem CID 173087320) has the molecular formula C28H29Cl2NOS3 and a molecular weight of 562.65 g/mol. Its IUPAC name is cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate.

Molecular Properties

Compound Namecyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
PubChem CID173087320
Molecular FormulaC28H29Cl2NOS3
Molecular Weight562.65 g/mol
Exact Mass561.08
IUPAC Namecyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
SMILESClc1ccc(SC(CC(=NSc2ccccc2)OCC2CCCCC2)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H29Cl2NOS3/c29-22-11-15-24(16-12-22)33-28(34-25-17-13-23(30)14-18-25)19-27(31-35-26-9-5-2-6-10-26)32-20-21-7-3-1-4-8-21/h2,5-6,9-18,21,28H,1,3-4,7-8,19-20H2
InChIKeyWGYFIYYKEFPCLY-UHFFFAOYSA-N
XLogP10.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclohexylmethyl 3,3-bis[(3-fluorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
CID 173087044
cyclohexylmethyl 3,3-bis[(3-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
CID 173087119
cyclohexyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate
CID 173087346

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The IUPAC name of cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate (CID 173087320) is cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate.
What is the SMILES notation for cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The canonical SMILES for cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate is Clc1ccc(SC(CC(=NSc2ccccc2)OCC2CCCCC2)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
The InChIKey is WGYFIYYKEFPCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2NOS3/c29-22-11-15-24(16-12-22)33-28(34-25-17-13-23(30)14-18-25)19-27(31-35-26-9-5-2-6-10-26)32-20-21-7-3-1-4-8-21/h2,5-6,9-18,21,28H,1,3-4,7-8,19-20H2.
What are the key properties of cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate?
cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate has a molecular weight of 562.65 g/mol, XLogP of 10.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3,3-bis[(4-chlorophenyl)sulfanyl]-N-phenylsulfanylpropanimidate is sourced from PubChem (CID 173087320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).