(E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene

C12H21F3S2 — CID 147599753

IUPAC(E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene
SMILESCS[C@@H](C/C=C/CSCCC(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3S2/c1-10(2)11(16-3)6-4-5-8-17-9-7-12(13,14)15/h4-5,10-11H,6-9H2,1-3H3/b5-4+/t11-/m0/s1
InChIKeyFZXBDSMUJGINAW-ZWNMCFTASA-N
MW286.43 g/mol
LogP5.01
Rot. Bonds8

About (E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene

(E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene (PubChem CID 147599753) has the molecular formula C12H21F3S2 and a molecular weight of 286.43 g/mol. Its IUPAC name is (E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene.

Molecular Properties

Compound Name(E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene
PubChem CID147599753
Molecular FormulaC12H21F3S2
Molecular Weight286.43 g/mol
Exact Mass286.10
IUPAC Name(E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene
SMILESCS[C@@H](C/C=C/CSCCC(F)(F)F)C(C)C
InChIInChI=1S/C12H21F3S2/c1-10(2)11(16-3)6-4-5-8-17-9-7-12(13,14)15/h4-5,10-11H,6-9H2,1-3H3/b5-4+/t11-/m0/s1
InChIKeyFZXBDSMUJGINAW-ZWNMCFTASA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl (E)-2-fluoro-2-(trifluoromethyl)hex-4-enedithioate
CID 177576695
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
1-(Trifluoromethylsulfanyl)non-4-ene
CID 141487431
(Z)-5-fluoro-6-methyl-1-methylsulfanylhept-3-ene
CID 144197213
1-Methyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
CID 145543781
5-Methyl-2-(1,1,1-trifluoropropan-2-yl)-2,3-dihydrothiophene
CID 147361574
(4S)-2-(fluoromethyl)-4-methyl-6-propan-2-yl-3,4-dihydro-2H-thiopyran
CID 163447135
(E)-3,6-dimethyl-2-propan-2-ylsulfanyl-4-(trifluoromethyl)hept-3-ene
CID 163995584
1-Cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene
CID 167148447
(E)-4-(tert-butyldisulfanyl)-1,1,1-trifluoro-5-methylhex-2-ene
CID 169964886
1-Ethylsulfanyl-7,7-difluorohept-2-ene
CID 173104385
(E)-7-ethenylsulfanyl-7-methyl-6-(trifluoromethyl)oct-3-ene
CID 174272912

Frequently Asked Questions

What is the IUPAC name of (E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene?
The IUPAC name of (E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene (CID 147599753) is (E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene.
What is the SMILES notation for (E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene?
The canonical SMILES for (E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene is CS[C@@H](C/C=C/CSCCC(F)(F)F)C(C)C.
What is the InChIKey of (E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene?
The InChIKey is FZXBDSMUJGINAW-ZWNMCFTASA-N. The full InChI is InChI=1S/C12H21F3S2/c1-10(2)11(16-3)6-4-5-8-17-9-7-12(13,14)15/h4-5,10-11H,6-9H2,1-3H3/b5-4+/t11-/m0/s1.
What are the key properties of (E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene?
(E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene has a molecular weight of 286.43 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-6-methyl-5-methylsulfanyl-1-(3,3,3-trifluoropropylsulfanyl)hept-2-ene is sourced from PubChem (CID 147599753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).