(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene

C13H21FS — CID 89247481

IUPAC(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
SMILESC=CCSCC(C)CC(=C)/C=C(/F)CC
InChIInChI=1S/C13H21FS/c1-5-7-15-10-12(4)8-11(3)9-13(14)6-2/h5,9,12H,1,3,6-8,10H2,2,4H3/b13-9+
InChIKeyWGFRCMDUUQCHIP-UKTHLTGXSA-N
MW228.38 g/mol
LogP4.75
Rot. Bonds8

About (E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene

(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene (PubChem CID 89247481) has the molecular formula C13H21FS and a molecular weight of 228.38 g/mol. Its IUPAC name is (E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene.

Molecular Properties

Compound Name(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
PubChem CID89247481
Molecular FormulaC13H21FS
Molecular Weight228.38 g/mol
Exact Mass228.13
IUPAC Name(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
SMILESC=CCSCC(C)CC(=C)/C=C(/F)CC
InChIInChI=1S/C13H21FS/c1-5-7-15-10-12(4)8-11(3)9-13(14)6-2/h5,9,12H,1,3,6-8,10H2,2,4H3/b13-9+
InChIKeyWGFRCMDUUQCHIP-UKTHLTGXSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene?
The IUPAC name of (E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene (CID 89247481) is (E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene.
What is the SMILES notation for (E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene?
The canonical SMILES for (E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene is C=CCSCC(C)CC(=C)/C=C(/F)CC.
What is the InChIKey of (E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene?
The InChIKey is WGFRCMDUUQCHIP-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H21FS/c1-5-7-15-10-12(4)8-11(3)9-13(14)6-2/h5,9,12H,1,3,6-8,10H2,2,4H3/b13-9+.
What are the key properties of (E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene?
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene has a molecular weight of 228.38 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene is sourced from PubChem (CID 89247481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).