3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid

C12H14FNO2S — CID 68915030

IUPAC3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C12H14FNO2S/c13-9-3-5-10(6-4-9)17-11-2-1-7-14(8-11)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)
InChIKeyXRURNHYSUATCQI-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.06
Rot. Bonds2

About 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid

3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid (PubChem CID 68915030) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid
PubChem CID68915030
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C12H14FNO2S/c13-9-3-5-10(6-4-9)17-11-2-1-7-14(8-11)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)
InChIKeyXRURNHYSUATCQI-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

AC1Lgqzx
CID 875426
2-(4-fluorophenyl)sulfanyl-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 51072581
S-phenyl piperidine-1-carbothioate
CID 179591
Tert-butyl 4-(phenylthio)piperidine-1-carboxylate
CID 10589836
S-(4-fluorophenyl) piperidine-1-carbothioate
CID 135024913
4-(4-Fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
4-[3-(Trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
CID 10688636
tert-Butyl 4-((4-fluorophenyl)thio)piperidine-1-carboxylate
CID 10881491
Tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate
CID 11695564
4-(4-Fluorophenyl)sulfanyl-1-methylpiperidine
CID 12432698
4-[(2-Fluorophenyl)thio]-1-methylpiperidine
CID 13825029
Ethyl 4-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 15389205

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid (CID 68915030) is 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid is O=C(O)N1CCCC(Sc2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid?
The InChIKey is XRURNHYSUATCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c13-9-3-5-10(6-4-9)17-11-2-1-7-14(8-11)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16).
What are the key properties of 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid?
3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68915030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).