cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate

C21H25NO3S2 — CID 134917350

IUPACcyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate
SMILESCc1ccc(S(=O)(=O)/N=C(\OC2CCCCC2)SCc2ccccc2)cc1
InChIInChI=1S/C21H25NO3S2/c1-17-12-14-20(15-13-17)27(23,24)22-21(25-19-10-6-3-7-11-19)26-16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,19H,3,6-7,10-11,16H2,1H3/b22-21+
InChIKeyVUODNYCMOPJEBB-QURGRASLSA-N
MW403.57 g/mol
LogP5.32
Rot. Bonds5

About cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate

cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate (PubChem CID 134917350) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate.

Molecular Properties

Compound Namecyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate
PubChem CID134917350
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC Namecyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate
SMILESCc1ccc(S(=O)(=O)/N=C(\OC2CCCCC2)SCc2ccccc2)cc1
InChIInChI=1S/C21H25NO3S2/c1-17-12-14-20(15-13-17)27(23,24)22-21(25-19-10-6-3-7-11-19)26-16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,19H,3,6-7,10-11,16H2,1H3/b22-21+
InChIKeyVUODNYCMOPJEBB-QURGRASLSA-N
XLogP5.32
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate?
The IUPAC name of cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate (CID 134917350) is cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate.
What is the SMILES notation for cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate?
The canonical SMILES for cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate is Cc1ccc(S(=O)(=O)/N=C(\OC2CCCCC2)SCc2ccccc2)cc1.
What is the InChIKey of cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate?
The InChIKey is VUODNYCMOPJEBB-QURGRASLSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-17-12-14-20(15-13-17)27(23,24)22-21(25-19-10-6-3-7-11-19)26-16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,19H,3,6-7,10-11,16H2,1H3/b22-21+.
What are the key properties of cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate?
cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate has a molecular weight of 403.57 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (1E)-1-benzylsulfanyl-N-(4-methylphenyl)sulfonylmethanimidate is sourced from PubChem (CID 134917350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).