4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene

C16H29FS — CID 166651444

IUPAC4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene
SMILESC=CC(C)C(CCCCSCCC)C(F)=C(C)C
InChIInChI=1S/C16H29FS/c1-6-11-18-12-9-8-10-15(14(5)7-2)16(17)13(3)4/h7,14-15H,2,6,8-12H2,1,3-5H3
InChIKeyGDSPCDNZHRCTQK-UHFFFAOYSA-N
MW272.47 g/mol
LogP6.00
Rot. Bonds10

About 4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene

4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene (PubChem CID 166651444) has the molecular formula C16H29FS and a molecular weight of 272.47 g/mol. Its IUPAC name is 4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene.

Molecular Properties

Compound Name4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene
PubChem CID166651444
Molecular FormulaC16H29FS
Molecular Weight272.47 g/mol
Exact Mass272.20
IUPAC Name4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene
SMILESC=CC(C)C(CCCCSCCC)C(F)=C(C)C
InChIInChI=1S/C16H29FS/c1-6-11-18-12-9-8-10-15(14(5)7-2)16(17)13(3)4/h7,14-15H,2,6,8-12H2,1,3-5H3
InChIKeyGDSPCDNZHRCTQK-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.47
LogP ≤ 56.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene?
The IUPAC name of 4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene (CID 166651444) is 4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene.
What is the SMILES notation for 4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene?
The canonical SMILES for 4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene is C=CC(C)C(CCCCSCCC)C(F)=C(C)C.
What is the InChIKey of 4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene?
The InChIKey is GDSPCDNZHRCTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FS/c1-6-11-18-12-9-8-10-15(14(5)7-2)16(17)13(3)4/h7,14-15H,2,6,8-12H2,1,3-5H3.
What are the key properties of 4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene?
4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene has a molecular weight of 272.47 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluoro-2-methylprop-1-enyl)-3-methyl-8-propylsulfanyloct-1-ene is sourced from PubChem (CID 166651444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).