(E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene

C9H13F5S — CID 173026991

IUPAC(E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene
SMILESCCCSC/C=C(\C)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5S/c1-3-5-15-6-4-7(2)8(10,11)9(12,13)14/h4H,3,5-6H2,1-2H3/b7-4+
InChIKeyJIBDJZVFTRLTAN-QPJJXVBHSA-N
MW248.26 g/mol
LogP4.27
Rot. Bonds5

About (E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene

(E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene (PubChem CID 173026991) has the molecular formula C9H13F5S and a molecular weight of 248.26 g/mol. Its IUPAC name is (E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene.

Molecular Properties

Compound Name(E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene
PubChem CID173026991
Molecular FormulaC9H13F5S
Molecular Weight248.26 g/mol
Exact Mass248.07
IUPAC Name(E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene
SMILESCCCSC/C=C(\C)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5S/c1-3-5-15-6-4-7(2)8(10,11)9(12,13)14/h4H,3,5-6H2,1-2H3/b7-4+
InChIKeyJIBDJZVFTRLTAN-QPJJXVBHSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 54.27
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'}

Analyze (E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene with MolForge

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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
(E)-1-ethylsulfanyl-5,5,6,6,7,7,7-heptafluorohept-3-ene
CID 134896906
4-(Trifluoromethyl)-3,6-dihydro-2 H-thiopyran
CID 162787526
2,3-Dimethyl-3-[[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]thio]-1-butene
CID 12430275
3-Ethylsulfanyl-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pent-2-ene
CID 23262448
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
(Z)-1-methylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 87187664
(E)-3-ethyl-4,4,5,5,5-pentafluoro-1-methylsulfanylpent-2-ene
CID 87187685

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene?
The IUPAC name of (E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene (CID 173026991) is (E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene.
What is the SMILES notation for (E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene?
The canonical SMILES for (E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene is CCCSC/C=C(\C)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene?
The InChIKey is JIBDJZVFTRLTAN-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H13F5S/c1-3-5-15-6-4-7(2)8(10,11)9(12,13)14/h4H,3,5-6H2,1-2H3/b7-4+.
What are the key properties of (E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene?
(E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene has a molecular weight of 248.26 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,5-pentafluoro-3-methyl-1-propylsulfanylpent-2-ene is sourced from PubChem (CID 173026991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).