5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid

C12H21NO2S — CID 79946555

IUPAC5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid
SMILESCC1(C)CSCC(C(=O)O)(N2CCCC2)C1
InChIInChI=1S/C12H21NO2S/c1-11(2)7-12(10(14)15,9-16-8-11)13-5-3-4-6-13/h3-9H2,1-2H3,(H,14,15)
InChIKeySYVZCJFDZPSNEE-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.07
Rot. Bonds2

About 5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid

5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid (PubChem CID 79946555) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid
PubChem CID79946555
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid
SMILESCC1(C)CSCC(C(=O)O)(N2CCCC2)C1
InChIInChI=1S/C12H21NO2S/c1-11(2)7-12(10(14)15,9-16-8-11)13-5-3-4-6-13/h3-9H2,1-2H3,(H,14,15)
InChIKeySYVZCJFDZPSNEE-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-piperidin-1-ylpiperidine-4-carboxylic acid
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3-(azetidin-1-yl)-1-methylazetidine-3-carboxylic acid
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CID 105441554
2-(3,3,5,5-tetramethyl-1-piperidin-1-ylcyclohexyl)acetic acid
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3-(hydroxymethyl)-5,5-dimethylthian-3-ol
CID 82713156
3,3,5-trimethyl-1-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 61343287
[3-(3,3-dimethylpiperidin-1-yl)-5,5-dimethylthian-3-yl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid (CID 79946555) is 5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid is CC1(C)CSCC(C(=O)O)(N2CCCC2)C1.
What is the InChIKey of 5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid?
The InChIKey is SYVZCJFDZPSNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-11(2)7-12(10(14)15,9-16-8-11)13-5-3-4-6-13/h3-9H2,1-2H3,(H,14,15).
What are the key properties of 5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid?
5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid has a molecular weight of 243.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid is sourced from PubChem (CID 79946555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).