2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene

C16H32N2O3SSi — CID 90961507

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene
SMILESCC1=C(CO[Si](C)(C)C(C)(C)C)C(C)(C)C(NNS(=O)O)=CC1
InChIInChI=1S/C16H32N2O3SSi/c1-12-9-10-14(17-18-22(19)20)16(5,6)13(12)11-21-23(7,8)15(2,3)4/h10,17-18H,9,11H2,1-8H3,(H,19,20)
InChIKeySDFRGHUSNPVNMQ-UHFFFAOYSA-N
MW360.60 g/mol
LogP3.87
Rot. Bonds6

About 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene (PubChem CID 90961507) has the molecular formula C16H32N2O3SSi and a molecular weight of 360.60 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene
PubChem CID90961507
Molecular FormulaC16H32N2O3SSi
Molecular Weight360.60 g/mol
Exact Mass360.19
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene
SMILESCC1=C(CO[Si](C)(C)C(C)(C)C)C(C)(C)C(NNS(=O)O)=CC1
InChIInChI=1S/C16H32N2O3SSi/c1-12-9-10-14(17-18-22(19)20)16(5,6)13(12)11-21-23(7,8)15(2,3)4/h10,17-18H,9,11H2,1-8H3,(H,19,20)
InChIKeySDFRGHUSNPVNMQ-UHFFFAOYSA-N
XLogP3.87
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.60
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene?
The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene (CID 90961507) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene.
What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene?
The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene is CC1=C(CO[Si](C)(C)C(C)(C)C)C(C)(C)C(NNS(=O)O)=CC1.
What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene?
The InChIKey is SDFRGHUSNPVNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3SSi/c1-12-9-10-14(17-18-22(19)20)16(5,6)13(12)11-21-23(7,8)15(2,3)4/h10,17-18H,9,11H2,1-8H3,(H,19,20).
What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene?
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene has a molecular weight of 360.60 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3-trimethyl-4-(2-sulfinohydrazinyl)cyclohexa-1,4-diene is sourced from PubChem (CID 90961507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).