tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane

C19H31NO3SSi — CID 10714897

IUPACtert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane
SMILESCc1ccc(S/C(=C\[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H31NO3SSi/c1-14(2)17(23-25(7,8)19(4,5)6)13-18(20(21)22)24-16-11-9-15(3)10-12-16/h9-14,17H,1-8H3/b18-13-/t17-/m1/s1
InChIKeyDLZCNXGTBOWIRD-GFWHJHDHSA-N
MW381.61 g/mol
LogP6.25
Rot. Bonds7

About tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane

tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane (PubChem CID 10714897) has the molecular formula C19H31NO3SSi and a molecular weight of 381.61 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane
PubChem CID10714897
Molecular FormulaC19H31NO3SSi
Molecular Weight381.61 g/mol
Exact Mass381.18
IUPAC Nametert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane
SMILESCc1ccc(S/C(=C\[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)[N+](=O)[O-])cc1
InChIInChI=1S/C19H31NO3SSi/c1-14(2)17(23-25(7,8)19(4,5)6)13-18(20(21)22)24-16-11-9-15(3)10-12-16/h9-14,17H,1-8H3/b18-13-/t17-/m1/s1
InChIKeyDLZCNXGTBOWIRD-GFWHJHDHSA-N
XLogP6.25
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.61
LogP ≤ 56.25
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,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane (CID 10714897) is tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane is Cc1ccc(S/C(=C\[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane?
The InChIKey is DLZCNXGTBOWIRD-GFWHJHDHSA-N. The full InChI is InChI=1S/C19H31NO3SSi/c1-14(2)17(23-25(7,8)19(4,5)6)13-18(20(21)22)24-16-11-9-15(3)10-12-16/h9-14,17H,1-8H3/b18-13-/t17-/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane?
tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane has a molecular weight of 381.61 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(Z,3S)-4-methyl-1-(4-methylphenyl)sulfanyl-1-nitropent-1-en-3-yl]oxysilane is sourced from PubChem (CID 10714897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).