methyl 3-(3-fluoroanilino)thiolane-3-carboxylate

C12H14FNO2S — CID 54890269

IUPACmethyl 3-(3-fluoroanilino)thiolane-3-carboxylate
SMILESCOC(=O)C1(Nc2cccc(F)c2)CCSC1
InChIInChI=1S/C12H14FNO2S/c1-16-11(15)12(5-6-17-8-12)14-10-4-2-3-9(13)7-10/h2-4,7,14H,5-6,8H2,1H3
InChIKeySNEWHYYCCFIGTR-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.29
Rot. Bonds3

About methyl 3-(3-fluoroanilino)thiolane-3-carboxylate

methyl 3-(3-fluoroanilino)thiolane-3-carboxylate (PubChem CID 54890269) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 3-(3-fluoroanilino)thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-fluoroanilino)thiolane-3-carboxylate
PubChem CID54890269
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Namemethyl 3-(3-fluoroanilino)thiolane-3-carboxylate
SMILESCOC(=O)C1(Nc2cccc(F)c2)CCSC1
InChIInChI=1S/C12H14FNO2S/c1-16-11(15)12(5-6-17-8-12)14-10-4-2-3-9(13)7-10/h2-4,7,14H,5-6,8H2,1H3
InChIKeySNEWHYYCCFIGTR-UHFFFAOYSA-N
XLogP2.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3-fluoroanilino)thiolane-3-carboxylate 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

methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
4-(3-fluoroanilino)thiane-4-carboxamide
CID 61319216
methyl 4-(3-fluoro-5-methylanilino)thiane-4-carboxylate
CID 79050358
ethyl 3-(3-methoxyanilino)thiolane-3-carboxylate
CID 54890596
3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide
CID 79958123
methyl 5,5-dimethyl-3-(3-methylanilino)thiane-3-carboxylate
CID 79947429
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate
CID 64755367
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
methyl 3-(3-methoxyanilino)-4,4-dimethylthiane-3-carboxylate
CID 79952786

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoroanilino)thiolane-3-carboxylate?
The IUPAC name of methyl 3-(3-fluoroanilino)thiolane-3-carboxylate (CID 54890269) is methyl 3-(3-fluoroanilino)thiolane-3-carboxylate.
What is the SMILES notation for methyl 3-(3-fluoroanilino)thiolane-3-carboxylate?
The canonical SMILES for methyl 3-(3-fluoroanilino)thiolane-3-carboxylate is COC(=O)C1(Nc2cccc(F)c2)CCSC1.
What is the InChIKey of methyl 3-(3-fluoroanilino)thiolane-3-carboxylate?
The InChIKey is SNEWHYYCCFIGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-16-11(15)12(5-6-17-8-12)14-10-4-2-3-9(13)7-10/h2-4,7,14H,5-6,8H2,1H3.
What are the key properties of methyl 3-(3-fluoroanilino)thiolane-3-carboxylate?
methyl 3-(3-fluoroanilino)thiolane-3-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoroanilino)thiolane-3-carboxylate is sourced from PubChem (CID 54890269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).