2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid

C9H17NO2S — CID 54193689

IUPAC2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid
SMILESCN1CCC[C@@H](CSCC(=O)O)C1
InChIInChI=1S/C9H17NO2S/c1-10-4-2-3-8(5-10)6-13-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)/t8-/m1/s1
InChIKeyPKGQWXIBBLPACJ-MRVPVSSYSA-N
MW203.31 g/mol
LogP1.15
Rot. Bonds4

About 2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid

2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid (PubChem CID 54193689) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid
PubChem CID54193689
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid
SMILESCN1CCC[C@@H](CSCC(=O)O)C1
InChIInChI=1S/C9H17NO2S/c1-10-4-2-3-8(5-10)6-13-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)/t8-/m1/s1
InChIKeyPKGQWXIBBLPACJ-MRVPVSSYSA-N
XLogP1.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl)thio)acetic acid
CID 2936623
[2-(4-Methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-acetic acid
CID 822173
2-((3-Methylpiperidine-1-carbonothioyl)thio)acetic acid
CID 4962040
2-[(5-Fluoro-1-propan-2-ylpiperidin-3-yl)methylsulfanyl]acetic acid
CID 134534015
2-[(3-Fluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
CID 139341637
2-[(3,3-Difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
CID 139341638
2-[(1-Ethyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid
CID 139341639
2-[(1-Tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid
CID 139341867
2-[(1-Tert-butyl-5-fluoropiperidin-3-yl)methylsulfanyl]acetic acid
CID 139341869
2-[(3,3-Difluoro-1-methylpiperidin-4-yl)methylsulfanyl]acetic acid
CID 142350707
2-[(5,5-Difluoro-1-propan-2-ylpiperidin-3-yl)methylsulfanyl]acetic acid
CID 153412190
2-[(1-Ethyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid
CID 155049736

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid (CID 54193689) is 2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid is CN1CCC[C@@H](CSCC(=O)O)C1.
What is the InChIKey of 2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid?
The InChIKey is PKGQWXIBBLPACJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-10-4-2-3-8(5-10)6-13-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)/t8-/m1/s1.
What are the key properties of 2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid?
2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid has a molecular weight of 203.31 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 54193689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).