tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane

C27H44F3NO2SSi — CID 25034909

About tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane

tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane (PubChem CID 25034909) has the molecular formula C27H44F3NO2SSi and a molecular weight of 531.80 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
• PubChem CID: 25034909
• Molecular Formula: C27H44F3NO2SSi
• Molecular Weight: 531.80 g/mol
• Exact Mass: 531.28
• IUPAC Name: tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane
• SMILES: CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)N=[S@@](=O)(CC1=CC(C)(C)CCC1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H44F3NO2SSi/c1-20(2)24(18-33-35(8,9)25(3,4)5)31-34(32,19-21-11-10-16-26(6,7)17-21)23-14-12-22(13-15-23)27(28,29)30/h12-15,17,20,24H,10-11,16,18-19H2,1-9H3/t24-,34+/m0/s1
• InChIKey: NTBMOXLEWKWNDG-YUYWZBKDSA-N
• XLogP: 8.72
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.80
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane (CID 25034909) is tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane is CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)N=[S@@](=O)(CC1=CC(C)(C)CCC1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?

The InChIKey is NTBMOXLEWKWNDG-YUYWZBKDSA-N. The full InChI is InChI=1S/C27H44F3NO2SSi/c1-20(2)24(18-33-35(8,9)25(3,4)5)31-34(32,19-21-11-10-16-26(6,7)17-21)23-14-12-22(13-15-23)27(28,29)30/h12-15,17,20,24H,10-11,16,18-19H2,1-9H3/t24-,34+/m0/s1.

What are the key properties of tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane?

tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane has a molecular weight of 531.80 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R)-2-[[(3,3-dimethylcyclohexen-1-yl)methyl-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanylidene]amino]-3-methylbutoxy]-dimethylsilane is sourced from PubChem (CID 25034909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).