(2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene

C16H27FS — CID 170732264

IUPAC(2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene
SMILESC/C=C(\C=C(C(/C)=C/C(C)SC)\C(C)(C)F)CC
InChIInChI=1S/C16H27FS/c1-8-14(9-2)11-15(16(5,6)17)12(3)10-13(4)18-7/h8,10-11,13H,9H2,1-7H3/b12-10+,14-8-,15-11+
InChIKeyGRMCMHNRAUWRIA-MUUKSQMNSA-N
MW270.46 g/mol
LogP5.72
Rot. Bonds6

About (2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene

(2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene (PubChem CID 170732264) has the molecular formula C16H27FS and a molecular weight of 270.46 g/mol. Its IUPAC name is (2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene.

Molecular Properties

Compound Name(2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene
PubChem CID170732264
Molecular FormulaC16H27FS
Molecular Weight270.46 g/mol
Exact Mass270.18
IUPAC Name(2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene
SMILESC/C=C(\C=C(C(/C)=C/C(C)SC)\C(C)(C)F)CC
InChIInChI=1S/C16H27FS/c1-8-14(9-2)11-15(16(5,6)17)12(3)10-13(4)18-7/h8,10-11,13H,9H2,1-7H3/b12-10+,14-8-,15-11+
InChIKeyGRMCMHNRAUWRIA-MUUKSQMNSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
1-(Difluoromethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 123300906
(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
(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
1-Fluoro-4-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 153601051
(5S)-1-ethyl-2-ethylsulfanyl-5-fluoro-5-methylcyclopenta-1,3-diene
CID 155152725
(2E,4E,6Z)-5-fluoro-7-(2-methylsulfanylethyl)deca-2,4,6-triene
CID 167074445
2-(2-Fluorobutan-2-yl)-3-methyl-1-methylsulfanylcyclohexa-1,3-diene
CID 169667228
2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene
CID 142371629
3,7,8-Trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene
CID 91121113
5-But-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene
CID 123353264
(3Z,5E,6E,8Z)-8-[(Z)-2-methylsulfanylethenyl]-6-prop-1-en-2-yl-5-prop-2-enylidenedeca-1,3,6,8-tetraene
CID 132001113

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene?
The IUPAC name of (2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene (CID 170732264) is (2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene.
What is the SMILES notation for (2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene?
The canonical SMILES for (2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene is C/C=C(\C=C(C(/C)=C/C(C)SC)\C(C)(C)F)CC.
What is the InChIKey of (2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene?
The InChIKey is GRMCMHNRAUWRIA-MUUKSQMNSA-N. The full InChI is InChI=1S/C16H27FS/c1-8-14(9-2)11-15(16(5,6)17)12(3)10-13(4)18-7/h8,10-11,13H,9H2,1-7H3/b12-10+,14-8-,15-11+.
What are the key properties of (2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene?
(2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene has a molecular weight of 270.46 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E)-3-ethyl-5-(2-fluoropropan-2-yl)-6-methyl-8-methylsulfanylnona-2,4,6-triene is sourced from PubChem (CID 170732264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).