propyl 4-fluoro-3-sulfanylbenzoate

C10H11FO2S — CID 107018147

IUPACpropyl 4-fluoro-3-sulfanylbenzoate
SMILESCCCOC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C10H11FO2S/c1-2-5-13-10(12)7-3-4-8(11)9(14)6-7/h3-4,6,14H,2,5H2,1H3
InChIKeyNPXUPERMFGCPKR-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.68
Rot. Bonds3

About propyl 4-fluoro-3-sulfanylbenzoate

propyl 4-fluoro-3-sulfanylbenzoate (PubChem CID 107018147) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is propyl 4-fluoro-3-sulfanylbenzoate.

Molecular Properties

Compound Namepropyl 4-fluoro-3-sulfanylbenzoate
PubChem CID107018147
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Namepropyl 4-fluoro-3-sulfanylbenzoate
SMILESCCCOC(=O)c1ccc(F)c(S)c1
InChIInChI=1S/C10H11FO2S/c1-2-5-13-10(12)7-3-4-8(11)9(14)6-7/h3-4,6,14H,2,5H2,1H3
InChIKeyNPXUPERMFGCPKR-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze propyl 4-fluoro-3-sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 3-amino-4-fluorobenzoate
CID 60834719
propyl 3,4,5-trifluorobenzoate
CID 63186256
tetradecyl 3,4-difluorobenzoate
CID 91717371
butyl 4-fluoro-3-methylbenzoate
CID 63297434
6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate
CID 161312884
butyl 3-chloro-4-fluorobenzoate
CID 79020284
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
propyl 2,5-difluorobenzoate
CID 43416946
propyl 4-hydroxybenzoate
CID 66683808
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide
CID 107035417
2-hydroxyethyl 4-fluoro-3-methylbenzoate
CID 116862866

Frequently Asked Questions

What is the IUPAC name of propyl 4-fluoro-3-sulfanylbenzoate?
The IUPAC name of propyl 4-fluoro-3-sulfanylbenzoate (CID 107018147) is propyl 4-fluoro-3-sulfanylbenzoate.
What is the SMILES notation for propyl 4-fluoro-3-sulfanylbenzoate?
The canonical SMILES for propyl 4-fluoro-3-sulfanylbenzoate is CCCOC(=O)c1ccc(F)c(S)c1.
What is the InChIKey of propyl 4-fluoro-3-sulfanylbenzoate?
The InChIKey is NPXUPERMFGCPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c1-2-5-13-10(12)7-3-4-8(11)9(14)6-7/h3-4,6,14H,2,5H2,1H3.
What are the key properties of propyl 4-fluoro-3-sulfanylbenzoate?
propyl 4-fluoro-3-sulfanylbenzoate has a molecular weight of 214.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-fluoro-3-sulfanylbenzoate is sourced from PubChem (CID 107018147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).