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

C8H11FS — CID 143306108

IUPAC(3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene
SMILESC=C(/C=C\C(F)=C/C)SC
InChIInChI=1S/C8H11FS/c1-4-8(9)6-5-7(2)10-3/h4-6H,2H2,1,3H3/b6-5-,8-4+
InChIKeyKAAGHGAEGKLVEP-QNMAEOQASA-N
MW158.24 g/mol
LogP3.29
Rot. Bonds3

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

(3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene (PubChem CID 143306108) has the molecular formula C8H11FS and a molecular weight of 158.24 g/mol. Its IUPAC name is (3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene
PubChem CID143306108
Molecular FormulaC8H11FS
Molecular Weight158.24 g/mol
Exact Mass158.06
IUPAC Name(3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene
SMILESC=C(/C=C\C(F)=C/C)SC
InChIInChI=1S/C8H11FS/c1-4-8(9)6-5-7(2)10-3/h4-6H,2H2,1,3H3/b6-5-,8-4+
InChIKeyKAAGHGAEGKLVEP-QNMAEOQASA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.29
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

(3E,5E,7Z)-7-methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne
CID 101416374
7-Methylsulfanyltrideca-1,3,5,7-tetraen-9,11-diyne
CID 162977268
2-Methyl-thio-2,4-hexadiene
CID 129654531
3-Chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene
CID 123605818
5,7-Difluoro-4-methylsulfanylcyclohepta-1,2,4,6-tetraene
CID 123948529
(3E)-4-fluoro-2-[(2E)-penta-2,4-dien-2-yl]sulfanylpenta-1,3-diene
CID 135231187
(2Z,4Z)-2-fluoro-3-methylsulfanylhepta-2,4-diene
CID 138465199
(3E)-2-ethenylsulfanyl-4-fluoropenta-1,3-diene
CID 141960659
(3E)-2-ethylsulfanyl-4-fluoropenta-1,3-diene
CID 142053850
(1E,3Z,5E)-5-fluoro-1-methylsulfanylhepta-1,3,5-triene
CID 142097950
1-Fluoro-5-methylsulfanylcyclohepta-1,2,4,6-tetraene
CID 142185338
(3E,5E)-7,7,7-trifluoro-6-methyl-3-methylsulfanylhepta-1,3,5-triene
CID 142207218

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene (CID 143306108) is (3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene is C=C(/C=C\C(F)=C/C)SC.
What is the InChIKey of (3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene?
The InChIKey is KAAGHGAEGKLVEP-QNMAEOQASA-N. The full InChI is InChI=1S/C8H11FS/c1-4-8(9)6-5-7(2)10-3/h4-6H,2H2,1,3H3/b6-5-,8-4+.
What are the key properties of (3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene?
(3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene has a molecular weight of 158.24 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-fluoro-2-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 143306108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).