(3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene

C9H13FS — CID 144789975

IUPAC(3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
SMILESC=C(C)/C=C(SC)\C(F)=C/C
InChIInChI=1S/C9H13FS/c1-5-8(10)9(11-4)6-7(2)3/h5-6H,2H2,1,3-4H3/b8-5+,9-6+
InChIKeySUIQKCJEUGIKND-XVYDYJIPSA-N
MW172.27 g/mol
LogP3.68
Rot. Bonds3

About (3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene

(3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene (PubChem CID 144789975) has the molecular formula C9H13FS and a molecular weight of 172.27 g/mol. Its IUPAC name is (3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
PubChem CID144789975
Molecular FormulaC9H13FS
Molecular Weight172.27 g/mol
Exact Mass172.07
IUPAC Name(3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
SMILESC=C(C)/C=C(SC)\C(F)=C/C
InChIInChI=1S/C9H13FS/c1-5-8(10)9(11-4)6-7(2)3/h5-6H,2H2,1,3-4H3/b8-5+,9-6+
InChIKeySUIQKCJEUGIKND-XVYDYJIPSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-Fluoro-4,7-dimethyl-5lambda6-thiaspiro[4.5]deca-1(5),3,5(10),6,8-pentaene
CID 90896513
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
(3E)-6-fluoro-3-methylhepta-3,5-dienethial
CID 123390603
4-Fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123406958
2-Ethenylidene-4,6-difluorohepta-3,5-diene-1-thiol
CID 123538472
2-fluoro-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]cyclohepta-1,3,5-triene
CID 132198726
4-[(Z)-2-methylsulfanylprop-1-enyl]-1-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 132198908
(3Z)-3-methyl-2-(methylsulfanylmethyl)-5-(trifluoromethyl)octa-1,3,5-triene
CID 132239726
(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene
CID 134569800
(2Z,4Z)-2-fluoro-3-methylsulfanylhepta-2,4-diene
CID 138465199
3-Fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 139457690
(3Z)-2-methyl-5-(trifluoromethylsulfanyl)hexa-1,3,5-triene
CID 141981513

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene (CID 144789975) is (3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene is C=C(C)/C=C(SC)\C(F)=C/C.
What is the InChIKey of (3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene?
The InChIKey is SUIQKCJEUGIKND-XVYDYJIPSA-N. The full InChI is InChI=1S/C9H13FS/c1-5-8(10)9(11-4)6-7(2)3/h5-6H,2H2,1,3-4H3/b8-5+,9-6+.
What are the key properties of (3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene?
(3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene has a molecular weight of 172.27 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-fluoro-2-methyl-4-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 144789975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).