tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane

C16H29F3S2 — CID 137412709

IUPACtert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane
SMILESCC1CCC(CSC(F)(F)F)=C1CCS(C)(C)C(C)(C)C
InChIInChI=1S/C16H29F3S2/c1-12-7-8-13(11-20-16(17,18)19)14(12)9-10-21(5,6)15(2,3)4/h12H,7-11H2,1-6H3
InChIKeyGBKUESLZYCFTLG-UHFFFAOYSA-N
MW342.54 g/mol
LogP6.22
Rot. Bonds5

About tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane

tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane (PubChem CID 137412709) has the molecular formula C16H29F3S2 and a molecular weight of 342.54 g/mol. Its IUPAC name is tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane
PubChem CID137412709
Molecular FormulaC16H29F3S2
Molecular Weight342.54 g/mol
Exact Mass342.17
IUPAC Nametert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane
SMILESCC1CCC(CSC(F)(F)F)=C1CCS(C)(C)C(C)(C)C
InChIInChI=1S/C16H29F3S2/c1-12-7-8-13(11-20-16(17,18)19)14(12)9-10-21(5,6)15(2,3)4/h12H,7-11H2,1-6H3
InChIKeyGBKUESLZYCFTLG-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane?
The IUPAC name of tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane (CID 137412709) is tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane.
What is the SMILES notation for tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane?
The canonical SMILES for tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane is CC1CCC(CSC(F)(F)F)=C1CCS(C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane?
The InChIKey is GBKUESLZYCFTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3S2/c1-12-7-8-13(11-20-16(17,18)19)14(12)9-10-21(5,6)15(2,3)4/h12H,7-11H2,1-6H3.
What are the key properties of tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane?
tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane has a molecular weight of 342.54 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[2-[5-methyl-2-(trifluoromethylsulfanylmethyl)cyclopenten-1-yl]ethyl]-λ4-sulfane is sourced from PubChem (CID 137412709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).