(E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene

C13H23F3S — CID 163995584

IUPAC(E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene
SMILESC/C(=C(/CC(C)C)C(F)(F)F)C(C)SC(C)C
InChIInChI=1S/C13H23F3S/c1-8(2)7-12(13(14,15)16)10(5)11(6)17-9(3)4/h8-9,11H,7H2,1-6H3/b12-10+
InChIKeyUEJSXMSLGGVOFR-ZRDIBKRKSA-N
MW268.39 g/mol
LogP5.44
Rot. Bonds5

About (E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene

(E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene (PubChem CID 163995584) has the molecular formula C13H23F3S and a molecular weight of 268.39 g/mol. Its IUPAC name is (E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene.

Molecular Properties

Compound Name(E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene
PubChem CID163995584
Molecular FormulaC13H23F3S
Molecular Weight268.39 g/mol
Exact Mass268.15
IUPAC Name(E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene
SMILESC/C(=C(/CC(C)C)C(F)(F)F)C(C)SC(C)C
InChIInChI=1S/C13H23F3S/c1-8(2)7-12(13(14,15)16)10(5)11(6)17-9(3)4/h8-9,11H,7H2,1-6H3/b12-10+
InChIKeyUEJSXMSLGGVOFR-ZRDIBKRKSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.39
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydrothiopyran
CID 85975912
4,5-Dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
CID 24978403
10-Ethylsulfanyl-3,8-dimethyl-6-(trifluoromethyl)deca-3,4,5-triene
CID 91016548
2-Ethyl-4-methyl-5-(trifluoromethyl)-2,3-dihydrothiophene
CID 117849093
(E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene
CID 146847216
5-Methyl-2-(1,1,1-trifluoropropan-2-yl)-2,3-dihydrothiophene
CID 147361574
(E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene
CID 147599753
3,4-Dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran
CID 154316299
2,6-Dimethyl-8-(trifluoromethylsulfanyl)oct-2-ene
CID 174812579
5,6-di(propan-2-yl)-3,4-dihydro-2H-thiopyran
CID 57632410
6-methyl-5-propan-2-yl-3,4-dihydro-2H-thiopyran
CID 89036741
(Z)-2,3-dimethyl-4-propan-2-yl-6-propan-2-ylsulfanylhept-3-ene
CID 170005026

Frequently Asked Questions

What is the IUPAC name of (E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene?
The IUPAC name of (E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene (CID 163995584) is (E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene.
What is the SMILES notation for (E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene?
The canonical SMILES for (E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene is C/C(=C(/CC(C)C)C(F)(F)F)C(C)SC(C)C.
What is the InChIKey of (E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene?
The InChIKey is UEJSXMSLGGVOFR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H23F3S/c1-8(2)7-12(13(14,15)16)10(5)11(6)17-9(3)4/h8-9,11H,7H2,1-6H3/b12-10+.
What are the key properties of (E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene?
(E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene has a molecular weight of 268.39 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene is sourced from PubChem (CID 163995584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).