S-(4-fluorophenyl) 2-methylideneoctanethioate

C15H19FOS — CID 11021837

IUPACS-(4-fluorophenyl) 2-methylideneoctanethioate
SMILESC=C(CCCCCC)C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C15H19FOS/c1-3-4-5-6-7-12(2)15(17)18-14-10-8-13(16)9-11-14/h8-11H,2-7H2,1H3
InChIKeyZIMMXURQAZMYNW-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.97
Rot. Bonds7

About S-(4-fluorophenyl) 2-methylideneoctanethioate

S-(4-fluorophenyl) 2-methylideneoctanethioate (PubChem CID 11021837) has the molecular formula C15H19FOS and a molecular weight of 266.38 g/mol. Its IUPAC name is S-(4-fluorophenyl) 2-methylideneoctanethioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) 2-methylideneoctanethioate
PubChem CID11021837
Molecular FormulaC15H19FOS
Molecular Weight266.38 g/mol
Exact Mass266.11
IUPAC NameS-(4-fluorophenyl) 2-methylideneoctanethioate
SMILESC=C(CCCCCC)C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C15H19FOS/c1-3-4-5-6-7-12(2)15(17)18-14-10-8-13(16)9-11-14/h8-11H,2-7H2,1H3
InChIKeyZIMMXURQAZMYNW-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(4-chlorophenyl) decanethioate
CID 71395565
4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline
CID 102369571
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
11-methylidenetricosan-12-one
CID 146586592
3-methylidenenonan-2-one
CID 3017847
(4-phenylphenyl)sulfanyl 2-methylidenedecanoate
CID 175054241
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
CID 173395530
2-(4-fluorophenyl)-2-methyloctan-3-one
CID 64759949
2-methylidenetridecanamide
CID 22648504
2-methylidenepentadecanamide
CID 57359889

Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) 2-methylideneoctanethioate?
The IUPAC name of S-(4-fluorophenyl) 2-methylideneoctanethioate (CID 11021837) is S-(4-fluorophenyl) 2-methylideneoctanethioate.
What is the SMILES notation for S-(4-fluorophenyl) 2-methylideneoctanethioate?
The canonical SMILES for S-(4-fluorophenyl) 2-methylideneoctanethioate is C=C(CCCCCC)C(=O)Sc1ccc(F)cc1.
What is the InChIKey of S-(4-fluorophenyl) 2-methylideneoctanethioate?
The InChIKey is ZIMMXURQAZMYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FOS/c1-3-4-5-6-7-12(2)15(17)18-14-10-8-13(16)9-11-14/h8-11H,2-7H2,1H3.
What are the key properties of S-(4-fluorophenyl) 2-methylideneoctanethioate?
S-(4-fluorophenyl) 2-methylideneoctanethioate has a molecular weight of 266.38 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) 2-methylideneoctanethioate is sourced from PubChem (CID 11021837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).