(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene

C10H13F7S — CID 173027116

IUPAC(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene
SMILESCCCSC/C=C(\C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7S/c1-3-5-18-6-4-7(2)8(11,12)9(13,14)10(15,16)17/h4H,3,5-6H2,1-2H3/b7-4+
InChIKeyALTXJFPWPQESCG-QPJJXVBHSA-N
MW298.27 g/mol
LogP4.91
Rot. Bonds6

About (E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene

(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene (PubChem CID 173027116) has the molecular formula C10H13F7S and a molecular weight of 298.27 g/mol. Its IUPAC name is (E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene.

Molecular Properties

Compound Name(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene
PubChem CID173027116
Molecular FormulaC10H13F7S
Molecular Weight298.27 g/mol
Exact Mass298.06
IUPAC Name(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene
SMILESCCCSC/C=C(\C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7S/c1-3-5-18-6-4-7(2)8(11,12)9(13,14)10(15,16)17/h4H,3,5-6H2,1-2H3/b7-4+
InChIKeyALTXJFPWPQESCG-QPJJXVBHSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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
6-Fluoro-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydrothiopyran
CID 85975912
(2E)-3,7-dimethyl-1-(trifluoromethylsulfanyl)octa-2,6-diene
CID 125476027
(E)-1-ethylsulfanyl-5,5,6,6,7,7,7-heptafluorohept-3-ene
CID 134896906
1-Ethylsulfanyl-3,3,4,4,5,5-hexafluoro-2-(trifluoromethyl)cyclopentene
CID 12947671
4,5-Dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
CID 24978403
1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
(3Z)-3-ethylidene-4,4-difluorothiane
CID 68033467
(E)-4,4,5,5,5-pentafluoro-3-methyl-1-methylsulfanylpent-2-ene
CID 87187516
(E)-3-ethyl-4,4,5,5,5-pentafluoro-1-methylsulfanylpent-2-ene
CID 87187685
(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-methylsulfanylhex-2-ene
CID 87187712

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene?
The IUPAC name of (E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene (CID 173027116) is (E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene.
What is the SMILES notation for (E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene?
The canonical SMILES for (E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene is CCCSC/C=C(\C)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene?
The InChIKey is ALTXJFPWPQESCG-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H13F7S/c1-3-5-18-6-4-7(2)8(11,12)9(13,14)10(15,16)17/h4H,3,5-6H2,1-2H3/b7-4+.
What are the key properties of (E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene?
(E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene has a molecular weight of 298.27 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,6,6,6-heptafluoro-3-methyl-1-propylsulfanylhex-2-ene is sourced from PubChem (CID 173027116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).