1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine

C17H18ClNS2 — CID 86733684

IUPAC1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine
SMILESCCS/C(=N\c1cc(Cl)ccc1C)SCc1ccccc1
InChIInChI=1S/C17H18ClNS2/c1-3-20-17(21-12-14-7-5-4-6-8-14)19-16-11-15(18)10-9-13(16)2/h4-11H,3,12H2,1-2H3/b19-17+
InChIKeyJAWDMGWQGPTFTN-HTXNQAPBSA-N
MW335.93 g/mol
LogP6.32
Rot. Bonds4

About 1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine

1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine (PubChem CID 86733684) has the molecular formula C17H18ClNS2 and a molecular weight of 335.93 g/mol. Its IUPAC name is 1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine.

Molecular Properties

Compound Name1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine
PubChem CID86733684
Molecular FormulaC17H18ClNS2
Molecular Weight335.93 g/mol
Exact Mass335.06
IUPAC Name1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine
SMILESCCS/C(=N\c1cc(Cl)ccc1C)SCc1ccccc1
InChIInChI=1S/C17H18ClNS2/c1-3-20-17(21-12-14-7-5-4-6-8-14)19-16-11-15(18)10-9-13(16)2/h4-11H,3,12H2,1-2H3/b19-17+
InChIKeyJAWDMGWQGPTFTN-HTXNQAPBSA-N
XLogP6.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.93
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine?
The IUPAC name of 1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine (CID 86733684) is 1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine.
What is the SMILES notation for 1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine?
The canonical SMILES for 1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine is CCS/C(=N\c1cc(Cl)ccc1C)SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine?
The InChIKey is JAWDMGWQGPTFTN-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H18ClNS2/c1-3-20-17(21-12-14-7-5-4-6-8-14)19-16-11-15(18)10-9-13(16)2/h4-11H,3,12H2,1-2H3/b19-17+.
What are the key properties of 1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine?
1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine has a molecular weight of 335.93 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-N-(5-chloro-2-methylphenyl)-1-ethylsulfanylmethanimine is sourced from PubChem (CID 86733684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).