2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid

C12H14FNO2S — CID 107133036

IUPAC2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid
SMILESO=C(O)C(Nc1cccc(F)c1)C1CCSC1
InChIInChI=1S/C12H14FNO2S/c13-9-2-1-3-10(6-9)14-11(12(15)16)8-4-5-17-7-8/h1-3,6,8,11,14H,4-5,7H2,(H,15,16)
InChIKeyFNDSDCKCCOPUED-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.44
Rot. Bonds4

About 2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid

2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid (PubChem CID 107133036) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid
PubChem CID107133036
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid
SMILESO=C(O)C(Nc1cccc(F)c1)C1CCSC1
InChIInChI=1S/C12H14FNO2S/c13-9-2-1-3-10(6-9)14-11(12(15)16)8-4-5-17-7-8/h1-3,6,8,11,14H,4-5,7H2,(H,15,16)
InChIKeyFNDSDCKCCOPUED-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid
CID 62384897
2-(4-methoxyanilino)-2-(thiolan-3-yl)acetic acid
CID 107132999
2-(2-bromoanilino)-2-(thiolan-3-yl)acetic acid
CID 107133026
2-cyclopropyl-2-(3-iodoanilino)acetic acid
CID 103236721
N-(3-fluorophenyl)thiolan-3-amine
CID 43194212
2-(3-chloroanilino)-2-cyclopentylacetic acid
CID 55035047
2-(1-benzothiophen-5-ylamino)-2-cyclopropylacetic acid
CID 103252360
2-(3-fluoroanilino)-2-(4-fluorophenyl)acetic acid
CID 54890833
methyl 2-(3-fluoroanilino)-2-(oxan-3-yl)acetate
CID 63740597
2-(ethylamino)-2-(thiolan-3-yl)acetic acid
CID 107132983
methyl 2-(4-bromoanilino)-2-(thiolan-3-yl)acetate
CID 107133028
3-fluoro-N-(thiolan-3-yl)benzamide
CID 126773687

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid?
The IUPAC name of 2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid (CID 107133036) is 2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid?
The canonical SMILES for 2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid is O=C(O)C(Nc1cccc(F)c1)C1CCSC1.
What is the InChIKey of 2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid?
The InChIKey is FNDSDCKCCOPUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c13-9-2-1-3-10(6-9)14-11(12(15)16)8-4-5-17-7-8/h1-3,6,8,11,14H,4-5,7H2,(H,15,16).
What are the key properties of 2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid?
2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid has a molecular weight of 255.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-2-(thiolan-3-yl)acetic acid is sourced from PubChem (CID 107133036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).