1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid

C19H21NO2S — CID 122035787

IUPAC1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C19H21NO2S/c21-19(22)16-10-12-20(13-11-16)14-15-6-8-18(9-7-15)23-17-4-2-1-3-5-17/h1-9,16H,10-14H2,(H,21,22)
InChIKeyLGSVNZKJSZNBNR-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.13
Rot. Bonds5

About 1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid

1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 122035787) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID122035787
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(Sc3ccccc3)cc2)CC1
InChIInChI=1S/C19H21NO2S/c21-19(22)16-10-12-20(13-11-16)14-15-6-8-18(9-7-15)23-17-4-2-1-3-5-17/h1-9,16H,10-14H2,(H,21,22)
InChIKeyLGSVNZKJSZNBNR-UHFFFAOYSA-N
XLogP4.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-(1-benzylpiperidin-4-yl)butane-1,3-dione
CID 82665728
1-[(4-phenylphenyl)methyl]piperidine-4-carboxylate
CID 164771735
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid
CID 122035703
1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 66547107
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid (CID 122035787) is 1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2ccc(Sc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is LGSVNZKJSZNBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c21-19(22)16-10-12-20(13-11-16)14-15-6-8-18(9-7-15)23-17-4-2-1-3-5-17/h1-9,16H,10-14H2,(H,21,22).
What are the key properties of 1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 327.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122035787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).