(1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene

C16H21F3S — CID 142128953

IUPAC(1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene
SMILESC/C=C\C(=C/CC)C(C=C/C=C/SC(F)(F)F)/C=C\C
InChIInChI=1S/C16H21F3S/c1-4-9-14(10-5-2)15(11-6-3)12-7-8-13-20-16(17,18)19/h4,6-13,15H,5H2,1-3H3/b9-4-,11-6-,12-7?,13-8+,14-10+
InChIKeyTUQJSXAKMZDVDB-UBSCSKGXSA-N
MW302.41 g/mol
LogP6.41
Rot. Bonds7

About (1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene

(1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene (PubChem CID 142128953) has the molecular formula C16H21F3S and a molecular weight of 302.41 g/mol. Its IUPAC name is (1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene.

Molecular Properties

Compound Name(1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene
PubChem CID142128953
Molecular FormulaC16H21F3S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name(1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene
SMILESC/C=C\C(=C/CC)C(C=C/C=C/SC(F)(F)F)/C=C\C
InChIInChI=1S/C16H21F3S/c1-4-9-14(10-5-2)15(11-6-3)12-7-8-13-20-16(17,18)19/h4,6-13,15H,5H2,1-3H3/b9-4-,11-6-,12-7?,13-8+,14-10+
InChIKeyTUQJSXAKMZDVDB-UBSCSKGXSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.41
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
(3Z,5Z,7Z,9Z)-2,9,10-trifluoro-5-(fluoromethylidene)-3,8-dimethyl-7-[(E)-2-methylsulfanylethenyl]undeca-1,3,7,9-tetraene
CID 138511414
ethane;(2E,3Z,5Z)-2-ethylidene-5-(2,2,2-trifluoroethyl)hepta-3,5-diene-1-thiol
CID 143345614
(3Z)-5-methylidene-7-methylsulfanyl-2-(trifluoromethyl)hepta-1,3-diene
CID 144530557
ethane;(3E)-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene
CID 145395031
ethane;(3Z)-5-methylidene-2-(trifluoromethylsulfanyl)hepta-1,3-diene
CID 145503297
(3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene
CID 146633819
(E)-3,3-difluoro-7-methyloct-4-ene-2-thiol
CID 148725120
2-(Ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 156896275
(3E)-6-methyl-5-methylidene-3-(trifluoromethylsulfanyl)hepta-1,3-diene
CID 163393555

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene?
The IUPAC name of (1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene (CID 142128953) is (1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene.
What is the SMILES notation for (1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene?
The canonical SMILES for (1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene is C/C=C\C(=C/CC)C(C=C/C=C/SC(F)(F)F)/C=C\C.
What is the InChIKey of (1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene?
The InChIKey is TUQJSXAKMZDVDB-UBSCSKGXSA-N. The full InChI is InChI=1S/C16H21F3S/c1-4-9-14(10-5-2)15(11-6-3)12-7-8-13-20-16(17,18)19/h4,6-13,15H,5H2,1-3H3/b9-4-,11-6-,12-7?,13-8+,14-10+.
What are the key properties of (1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene?
(1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene has a molecular weight of 302.41 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-5,6-bis[(Z)-prop-1-enyl]-1-(trifluoromethylsulfanyl)nona-1,3,6-triene is sourced from PubChem (CID 142128953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).