tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane

C17H27NO3SSi — CID 10861147

IUPACtert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane
SMILESCc1ccc(S/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)[N+](=O)[O-])cc1
InChIInChI=1S/C17H27NO3SSi/c1-13-8-10-15(11-9-13)22-16(18(19)20)12-14(2)21-23(6,7)17(3,4)5/h8-12,14H,1-7H3/b16-12-/t14-/m0/s1
InChIKeyJTTIHPALQWSOBG-QXPQOBGOSA-N
MW353.56 g/mol
LogP5.62
Rot. Bonds6

About tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane

tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane (PubChem CID 10861147) has the molecular formula C17H27NO3SSi and a molecular weight of 353.56 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane
PubChem CID10861147
Molecular FormulaC17H27NO3SSi
Molecular Weight353.56 g/mol
Exact Mass353.15
IUPAC Nametert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane
SMILESCc1ccc(S/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)[N+](=O)[O-])cc1
InChIInChI=1S/C17H27NO3SSi/c1-13-8-10-15(11-9-13)22-16(18(19)20)12-14(2)21-23(6,7)17(3,4)5/h8-12,14H,1-7H3/b16-12-/t14-/m0/s1
InChIKeyJTTIHPALQWSOBG-QXPQOBGOSA-N
XLogP5.62
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane (CID 10861147) is tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane is Cc1ccc(S/C(=C\[C@H](C)O[Si](C)(C)C(C)(C)C)[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane?
The InChIKey is JTTIHPALQWSOBG-QXPQOBGOSA-N. The full InChI is InChI=1S/C17H27NO3SSi/c1-13-8-10-15(11-9-13)22-16(18(19)20)12-14(2)21-23(6,7)17(3,4)5/h8-12,14H,1-7H3/b16-12-/t14-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane?
tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane has a molecular weight of 353.56 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(Z,2S)-4-(4-methylphenyl)sulfanyl-4-nitrobut-3-en-2-yl]oxysilane is sourced from PubChem (CID 10861147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).