(3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene

C15H25FS — CID 144971730

IUPAC(3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene
SMILESC=C(/C=C\C(C)=C/CF)SCCCCCCC
InChIInChI=1S/C15H25FS/c1-4-5-6-7-8-13-17-15(3)10-9-14(2)11-12-16/h9-11H,3-8,12-13H2,1-2H3/b10-9-,14-11-
InChIKeyKLOQCBDNBQABNN-WEJYHURQSA-N
MW256.43 g/mol
LogP5.68
Rot. Bonds10

About (3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene

(3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene (PubChem CID 144971730) has the molecular formula C15H25FS and a molecular weight of 256.43 g/mol. Its IUPAC name is (3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene
PubChem CID144971730
Molecular FormulaC15H25FS
Molecular Weight256.43 g/mol
Exact Mass256.17
IUPAC Name(3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene
SMILESC=C(/C=C\C(C)=C/CF)SCCCCCCC
InChIInChI=1S/C15H25FS/c1-4-5-6-7-8-13-17-15(3)10-9-14(2)11-12-16/h9-11H,3-8,12-13H2,1-2H3/b10-9-,14-11-
InChIKeyKLOQCBDNBQABNN-WEJYHURQSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Pentylsulfanylethenyl)cyclohexene
CID 46909681
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene
CID 126516765
7-(2-Fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene
CID 134569707
2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene
CID 139457504
3-Fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 139457690
(2Z)-2-[(2Z)-2-ethylidene-1-fluoropentylidene]-3-methylidenethiophene
CID 145140712
(3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene
CID 154964906
(3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene
CID 155180434
1-(4-Fluorocyclohex-3-en-1-yl)sulfanyl-4-methylcyclohexa-1,3-diene
CID 156124377

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene?
The IUPAC name of (3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene (CID 144971730) is (3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene is C=C(/C=C\C(C)=C/CF)SCCCCCCC.
What is the InChIKey of (3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene?
The InChIKey is KLOQCBDNBQABNN-WEJYHURQSA-N. The full InChI is InChI=1S/C15H25FS/c1-4-5-6-7-8-13-17-15(3)10-9-14(2)11-12-16/h9-11H,3-8,12-13H2,1-2H3/b10-9-,14-11-.
What are the key properties of (3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene?
(3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene has a molecular weight of 256.43 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene is sourced from PubChem (CID 144971730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).