cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate

C19H26ClNOSSi — CID 90897562

IUPACcyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate
SMILESC[Si](C)(C)SC#C/C(=N\c1cccc(Cl)c1)OCC1CCCCC1
InChIInChI=1S/C19H26ClNOSSi/c1-24(2,3)23-13-12-19(21-18-11-7-10-17(20)14-18)22-15-16-8-5-4-6-9-16/h7,10-11,14,16H,4-6,8-9,15H2,1-3H3/b21-19+
InChIKeyMQAXGNKIERRQBA-XUTLUUPISA-N
MW380.03 g/mol
LogP6.50
Rot. Bonds4

About cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate

cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate (PubChem CID 90897562) has the molecular formula C19H26ClNOSSi and a molecular weight of 380.03 g/mol. Its IUPAC name is cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate.

Molecular Properties

Compound Namecyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate
PubChem CID90897562
Molecular FormulaC19H26ClNOSSi
Molecular Weight380.03 g/mol
Exact Mass379.12
IUPAC Namecyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate
SMILESC[Si](C)(C)SC#C/C(=N\c1cccc(Cl)c1)OCC1CCCCC1
InChIInChI=1S/C19H26ClNOSSi/c1-24(2,3)23-13-12-19(21-18-11-7-10-17(20)14-18)22-15-16-8-5-4-6-9-16/h7,10-11,14,16H,4-6,8-9,15H2,1-3H3/b21-19+
InChIKeyMQAXGNKIERRQBA-XUTLUUPISA-N
XLogP6.50
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.03
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate?
The IUPAC name of cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate (CID 90897562) is cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate.
What is the SMILES notation for cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate?
The canonical SMILES for cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate is C[Si](C)(C)SC#C/C(=N\c1cccc(Cl)c1)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate?
The InChIKey is MQAXGNKIERRQBA-XUTLUUPISA-N. The full InChI is InChI=1S/C19H26ClNOSSi/c1-24(2,3)23-13-12-19(21-18-11-7-10-17(20)14-18)22-15-16-8-5-4-6-9-16/h7,10-11,14,16H,4-6,8-9,15H2,1-3H3/b21-19+.
What are the key properties of cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate?
cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate has a molecular weight of 380.03 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-(3-chlorophenyl)-3-trimethylsilylsulfanylprop-2-ynimidate is sourced from PubChem (CID 90897562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).