S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate

C15H13FOS — CID 11687552

IUPACS-[2-(4-fluorophenyl)ethyl] benzenecarbothioate
SMILESO=C(SCCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H13FOS/c16-14-8-6-12(7-9-14)10-11-18-15(17)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyPQCNYVHBLZYWGI-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.94
Rot. Bonds4

About S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate

S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate (PubChem CID 11687552) has the molecular formula C15H13FOS and a molecular weight of 260.33 g/mol. Its IUPAC name is S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(4-fluorophenyl)ethyl] benzenecarbothioate
PubChem CID11687552
Molecular FormulaC15H13FOS
Molecular Weight260.33 g/mol
Exact Mass260.07
IUPAC NameS-[2-(4-fluorophenyl)ethyl] benzenecarbothioate
SMILESO=C(SCCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C15H13FOS/c16-14-8-6-12(7-9-14)10-11-18-15(17)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyPQCNYVHBLZYWGI-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[(4-fluorophenyl)methyl] benzenecarbothioate
CID 102526434
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
S-(3-aminopropyl) benzenecarbothioate
CID 71402866
2-phenylethyl benzenecarbodithioate
CID 23390622
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
S-(3-methylbutyl) benzenecarbothioate
CID 23432719
1-(4-fluorophenyl)-5-phenylpentan-2-one
CID 61079516
S-decyl benzenecarbothioate
CID 11616108
(4-fluorophenyl)-phenylmethanone
CID 161464622
2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid
CID 16774466
1-fluoro-4-[2-(4-fluorophenyl)-1,2-diphenylethenyl]benzene
CID 71376552
S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate
CID 605137

Frequently Asked Questions

What is the IUPAC name of S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate?
The IUPAC name of S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate (CID 11687552) is S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate?
The canonical SMILES for S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate is O=C(SCCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate?
The InChIKey is PQCNYVHBLZYWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FOS/c16-14-8-6-12(7-9-14)10-11-18-15(17)13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate?
S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate has a molecular weight of 260.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate is sourced from PubChem (CID 11687552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).