(1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane

C21H34SSi — CID 11348572

IUPAC(1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane
SMILESC=CC(C)(CCC=C(C)C)C(SCc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C21H34SSi/c1-8-21(4,16-12-13-18(2)3)20(23(5,6)7)22-17-19-14-10-9-11-15-19/h8-11,13-15,20H,1,12,16-17H2,2-7H3
InChIKeySZEMEXDXSBDUMF-UHFFFAOYSA-N
MW346.66 g/mol
LogP7.10
Rot. Bonds9

About (1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane

(1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane (PubChem CID 11348572) has the molecular formula C21H34SSi and a molecular weight of 346.66 g/mol. Its IUPAC name is (1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane.

Molecular Properties

Compound Name(1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane
PubChem CID11348572
Molecular FormulaC21H34SSi
Molecular Weight346.66 g/mol
Exact Mass346.22
IUPAC Name(1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane
SMILESC=CC(C)(CCC=C(C)C)C(SCc1ccccc1)[Si](C)(C)C
InChIInChI=1S/C21H34SSi/c1-8-21(4,16-12-13-18(2)3)20(23(5,6)7)22-17-19-14-10-9-11-15-19/h8-11,13-15,20H,1,12,16-17H2,2-7H3
InChIKeySZEMEXDXSBDUMF-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.66
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane?
The IUPAC name of (1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane (CID 11348572) is (1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane.
What is the SMILES notation for (1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane?
The canonical SMILES for (1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane is C=CC(C)(CCC=C(C)C)C(SCc1ccccc1)[Si](C)(C)C.
What is the InChIKey of (1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane?
The InChIKey is SZEMEXDXSBDUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34SSi/c1-8-21(4,16-12-13-18(2)3)20(23(5,6)7)22-17-19-14-10-9-11-15-19/h8-11,13-15,20H,1,12,16-17H2,2-7H3.
What are the key properties of (1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane?
(1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane has a molecular weight of 346.66 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfanyl-2-ethenyl-2,6-dimethylhept-5-enyl)-trimethylsilane is sourced from PubChem (CID 11348572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).