(E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene

C11H17F5S — CID 146847216

IUPAC(E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene
SMILESC/C(=C(\F)CCCSCCC(F)(F)F)[C@@H](C)F
InChIInChI=1S/C11H17F5S/c1-8(9(2)12)10(13)4-3-6-17-7-5-11(14,15)16/h9H,3-7H2,1-2H3/b10-8+/t9-/m1/s1
InChIKeySHPOQBSRQXMRBR-NCXKZPMSSA-N
MW276.31 g/mol
LogP5.05
Rot. Bonds7

About (E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene

(E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene (PubChem CID 146847216) has the molecular formula C11H17F5S and a molecular weight of 276.31 g/mol. Its IUPAC name is (E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene.

Molecular Properties

Compound Name(E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene
PubChem CID146847216
Molecular FormulaC11H17F5S
Molecular Weight276.31 g/mol
Exact Mass276.10
IUPAC Name(E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene
SMILESC/C(=C(\F)CCCSCCC(F)(F)F)[C@@H](C)F
InChIInChI=1S/C11H17F5S/c1-8(9(2)12)10(13)4-3-6-17-7-5-11(14,15)16/h9H,3-7H2,1-2H3/b10-8+/t9-/m1/s1
InChIKeySHPOQBSRQXMRBR-NCXKZPMSSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.31
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Butylsulfanyl)-3,4,4,5,5,6,6,6-octafluorohex-2-ene
CID 71429344
2-Trifluoromethyl-3-t-butylthioperfluoro-2-pentene
CID 12828094
2-Trifluoromethyl-3-ethylthioperfluoro-2-pentene
CID 12828103
6-Fluoro-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydrothiopyran
CID 85975912
2,4-Diethylthioperfluoro-(4-methyl-2-pentene)
CID 129812399
(E)-3-ethylsulfanyl-1,1,1,2,5,5,5-heptafluoro-4-(trifluoromethyl)pent-2-ene
CID 12828099
1-Ethylsulfanyl-3,3,4,4,5,5-hexafluoro-2-(trifluoromethyl)cyclopentene
CID 12947671
3-Ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene
CID 23262448
4,5-Dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
CID 24978403
4,4,5,5,5-Pentafluoro-3-methyl-1-propylsulfanylpent-2-ene
CID 90974987
3-Ethyl-4,4,5,5,6,6,6-heptafluoro-1-propylsulfanylhex-2-ene
CID 91064009
4,4,5,5,6,6,6-Heptafluoro-3-methyl-1-propylsulfanylhex-2-ene
CID 91575657

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene?
The IUPAC name of (E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene (CID 146847216) is (E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene.
What is the SMILES notation for (E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene?
The canonical SMILES for (E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene is C/C(=C(\F)CCCSCCC(F)(F)F)[C@@H](C)F.
What is the InChIKey of (E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene?
The InChIKey is SHPOQBSRQXMRBR-NCXKZPMSSA-N. The full InChI is InChI=1S/C11H17F5S/c1-8(9(2)12)10(13)4-3-6-17-7-5-11(14,15)16/h9H,3-7H2,1-2H3/b10-8+/t9-/m1/s1.
What are the key properties of (E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene?
(E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene has a molecular weight of 276.31 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene is sourced from PubChem (CID 146847216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).