S-[(4-fluorophenyl)methyl] benzenecarbothioate

C14H11FOS — CID 102526434

IUPACS-[(4-fluorophenyl)methyl] benzenecarbothioate
SMILESO=C(SCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C14H11FOS/c15-13-8-6-11(7-9-13)10-17-14(16)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyFUORWHRYJZMDFT-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.90
Rot. Bonds3

About S-[(4-fluorophenyl)methyl] benzenecarbothioate

S-[(4-fluorophenyl)methyl] benzenecarbothioate (PubChem CID 102526434) has the molecular formula C14H11FOS and a molecular weight of 246.31 g/mol. Its IUPAC name is S-[(4-fluorophenyl)methyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(4-fluorophenyl)methyl] benzenecarbothioate
PubChem CID102526434
Molecular FormulaC14H11FOS
Molecular Weight246.31 g/mol
Exact Mass246.05
IUPAC NameS-[(4-fluorophenyl)methyl] benzenecarbothioate
SMILESO=C(SCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C14H11FOS/c15-13-8-6-11(7-9-13)10-17-14(16)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyFUORWHRYJZMDFT-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.90
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-[2-(4-fluorophenyl)ethyl] benzenecarbothioate
CID 11687552
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209
(4-fluorophenyl)-phenylmethanone
CID 161464622
1-fluoro-4-[2-(4-fluorophenyl)-1,2-diphenylethenyl]benzene
CID 71376552
2-[4-(4-fluorobenzoyl)phenyl]-1-phenylethanone
CID 102580971
diphenylmethanone;4-fluoroaniline
CID 174706224
(4-fluorophenyl)methyl 2-oxo-2-phenylacetate
CID 122376654
S-benzyl 3-oxo-3-phenylpropanethioate
CID 10730767
(2-benzylsulfanylphenyl)-(4-fluorophenyl)methanone
CID 151592012
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
S-phenyl 2-(4-fluorophenyl)ethanethioate
CID 135072642
S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
CID 87713365

Frequently Asked Questions

What is the IUPAC name of S-[(4-fluorophenyl)methyl] benzenecarbothioate?
The IUPAC name of S-[(4-fluorophenyl)methyl] benzenecarbothioate (CID 102526434) is S-[(4-fluorophenyl)methyl] benzenecarbothioate.
What is the SMILES notation for S-[(4-fluorophenyl)methyl] benzenecarbothioate?
The canonical SMILES for S-[(4-fluorophenyl)methyl] benzenecarbothioate is O=C(SCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of S-[(4-fluorophenyl)methyl] benzenecarbothioate?
The InChIKey is FUORWHRYJZMDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FOS/c15-13-8-6-11(7-9-13)10-17-14(16)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of S-[(4-fluorophenyl)methyl] benzenecarbothioate?
S-[(4-fluorophenyl)methyl] benzenecarbothioate has a molecular weight of 246.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-fluorophenyl)methyl] benzenecarbothioate is sourced from PubChem (CID 102526434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).