S-fluoro 4-ethylbenzenecarbothioate

C9H9FOS — CID 143241500

IUPACS-fluoro 4-ethylbenzenecarbothioate
SMILESCCc1ccc(C(=O)SF)cc1
InChIInChI=1S/C9H9FOS/c1-2-7-3-5-8(6-4-7)9(11)12-10/h3-6H,2H2,1H3
InChIKeyIRHVRFUJEBUWFK-UHFFFAOYSA-N
MW184.23 g/mol
LogP3.01
Rot. Bonds2

About S-fluoro 4-ethylbenzenecarbothioate

S-fluoro 4-ethylbenzenecarbothioate (PubChem CID 143241500) has the molecular formula C9H9FOS and a molecular weight of 184.23 g/mol. Its IUPAC name is S-fluoro 4-ethylbenzenecarbothioate.

Molecular Properties

Compound NameS-fluoro 4-ethylbenzenecarbothioate
PubChem CID143241500
Molecular FormulaC9H9FOS
Molecular Weight184.23 g/mol
Exact Mass184.04
IUPAC NameS-fluoro 4-ethylbenzenecarbothioate
SMILESCCc1ccc(C(=O)SF)cc1
InChIInChI=1S/C9H9FOS/c1-2-7-3-5-8(6-4-7)9(11)12-10/h3-6H,2H2,1H3
InChIKeyIRHVRFUJEBUWFK-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 53.01
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-carbamothioyl 4-ethylbenzenecarbothioate
CID 175301252
4-ethylbenzoyl iodide
CID 89147367
S-[2-(diethylamino)ethyl] 4-ethylbenzenecarbothioate
CID 23622353
4-ethyl-N-ethylsulfonylbenzamide
CID 70247799
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
4-ethylbenzoic acid;formaldehyde
CID 155718391
barium(2+);bis(4-ethylbenzoate)
CID 101299929
potassium 4-ethylbenzoate
CID 23708087
2-(4-ethylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 114963469
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
dicopper;tetrakis(4-ethylbenzoate);methylsulfinylmethane
CID 139052599

Frequently Asked Questions

What is the IUPAC name of S-fluoro 4-ethylbenzenecarbothioate?
The IUPAC name of S-fluoro 4-ethylbenzenecarbothioate (CID 143241500) is S-fluoro 4-ethylbenzenecarbothioate.
What is the SMILES notation for S-fluoro 4-ethylbenzenecarbothioate?
The canonical SMILES for S-fluoro 4-ethylbenzenecarbothioate is CCc1ccc(C(=O)SF)cc1.
What is the InChIKey of S-fluoro 4-ethylbenzenecarbothioate?
The InChIKey is IRHVRFUJEBUWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FOS/c1-2-7-3-5-8(6-4-7)9(11)12-10/h3-6H,2H2,1H3.
What are the key properties of S-fluoro 4-ethylbenzenecarbothioate?
S-fluoro 4-ethylbenzenecarbothioate has a molecular weight of 184.23 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-fluoro 4-ethylbenzenecarbothioate is sourced from PubChem (CID 143241500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).