(3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene

C10H17FS — CID 154964906

IUPAC(3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene
SMILESC=C/C(F)=C(\SCC)C(C)(C)C
InChIInChI=1S/C10H17FS/c1-6-8(11)9(12-7-2)10(3,4)5/h6H,1,7H2,2-5H3/b9-8+
InChIKeyVUPBRSIJZORBJZ-CMDGGOBGSA-N
MW188.31 g/mol
LogP4.15
Rot. Bonds3

About (3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene

(3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene (PubChem CID 154964906) has the molecular formula C10H17FS and a molecular weight of 188.31 g/mol. Its IUPAC name is (3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene.

Molecular Properties

Compound Name(3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene
PubChem CID154964906
Molecular FormulaC10H17FS
Molecular Weight188.31 g/mol
Exact Mass188.10
IUPAC Name(3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene
SMILESC=C/C(F)=C(\SCC)C(C)(C)C
InChIInChI=1S/C10H17FS/c1-6-8(11)9(12-7-2)10(3,4)5/h6H,1,7H2,2-5H3/b9-8+
InChIKeyVUPBRSIJZORBJZ-CMDGGOBGSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 54.15
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

2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
7-(2-Fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene
CID 134569707
(3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene
CID 139323820
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
(3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene
CID 144971730
(3Z)-2-ethylsulfanyl-5-fluorohexa-1,3-diene
CID 155152751
(3Z)-2-(2-fluoropropylsulfanyl)hexa-1,3-diene
CID 155180434
(3Z)-3-[(2E)-2-fluoro-3-methylpenta-2,4-dienylidene]-5-methylthiophene
CID 163415117
5-Ethylsulfanyl-4-(1-ethylsulfanylethyl)-3-fluorohexa-1,3-diene
CID 166942091

Frequently Asked Questions

What is the IUPAC name of (3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene?
The IUPAC name of (3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene (CID 154964906) is (3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene.
What is the SMILES notation for (3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene?
The canonical SMILES for (3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene is C=C/C(F)=C(\SCC)C(C)(C)C.
What is the InChIKey of (3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene?
The InChIKey is VUPBRSIJZORBJZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H17FS/c1-6-8(11)9(12-7-2)10(3,4)5/h6H,1,7H2,2-5H3/b9-8+.
What are the key properties of (3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene?
(3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene has a molecular weight of 188.31 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethylsulfanyl-3-fluoro-5,5-dimethylhexa-1,3-diene is sourced from PubChem (CID 154964906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).