2-(thian-2-ylmethyl)piperidine-2-carboxylic acid

C12H21NO2S — CID 115103659

IUPAC2-(thian-2-ylmethyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1(CC2CCCCS2)CCCCN1
InChIInChI=1S/C12H21NO2S/c14-11(15)12(6-2-3-7-13-12)9-10-5-1-4-8-16-10/h10,13H,1-9H2,(H,14,15)
InChIKeyKHSBVMRZLFDBAS-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.26
Rot. Bonds3

About 2-(thian-2-ylmethyl)piperidine-2-carboxylic acid

2-(thian-2-ylmethyl)piperidine-2-carboxylic acid (PubChem CID 115103659) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-(thian-2-ylmethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(thian-2-ylmethyl)piperidine-2-carboxylic acid
PubChem CID115103659
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-(thian-2-ylmethyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1(CC2CCCCS2)CCCCN1
InChIInChI=1S/C12H21NO2S/c14-11(15)12(6-2-3-7-13-12)9-10-5-1-4-8-16-10/h10,13H,1-9H2,(H,14,15)
InChIKeyKHSBVMRZLFDBAS-UHFFFAOYSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-N-(thian-2-ylmethyl)pyrrolidine-2-carboxamide
CID 83072987
1-(thian-2-ylmethyl)cyclohexan-1-ol
CID 115073797
2-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 11997713
2-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine-2-carboxylic acid
CID 115103561
(2S)-2-propylpiperidine-2-carboxylic acid
CID 101384273
2-propan-2-yl-2-(thian-2-ylmethyl)pyrrolidine
CID 117271050
2-(methoxymethyl)-2-(thian-2-ylmethyl)pyrrolidine
CID 117271873
2-(cyclopropylmethyl)piperidine-2-carboxamide
CID 84658665
2-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 115103385
1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115434461
2-[(1-ethylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 115103189
2-methyl-2-(thian-2-yl)piperidine
CID 117271242

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylmethyl)piperidine-2-carboxylic acid?
The IUPAC name of 2-(thian-2-ylmethyl)piperidine-2-carboxylic acid (CID 115103659) is 2-(thian-2-ylmethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 2-(thian-2-ylmethyl)piperidine-2-carboxylic acid?
The canonical SMILES for 2-(thian-2-ylmethyl)piperidine-2-carboxylic acid is O=C(O)C1(CC2CCCCS2)CCCCN1.
What is the InChIKey of 2-(thian-2-ylmethyl)piperidine-2-carboxylic acid?
The InChIKey is KHSBVMRZLFDBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c14-11(15)12(6-2-3-7-13-12)9-10-5-1-4-8-16-10/h10,13H,1-9H2,(H,14,15).
What are the key properties of 2-(thian-2-ylmethyl)piperidine-2-carboxylic acid?
2-(thian-2-ylmethyl)piperidine-2-carboxylic acid has a molecular weight of 243.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylmethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 115103659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).