3-piperazin-1-ylthietane-3-carboxylic acid

C8H14N2O2S — CID 105454677

IUPAC3-piperazin-1-ylthietane-3-carboxylic acid
SMILESO=C(O)C1(N2CCNCC2)CSC1
InChIInChI=1S/C8H14N2O2S/c11-7(12)8(5-13-6-8)10-3-1-9-2-4-10/h9H,1-6H2,(H,11,12)
InChIKeyCGIGTWJDTVUZMC-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.54
Rot. Bonds2

About 3-piperazin-1-ylthietane-3-carboxylic acid

3-piperazin-1-ylthietane-3-carboxylic acid (PubChem CID 105454677) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-piperazin-1-ylthietane-3-carboxylic acid.

Molecular Properties

Compound Name3-piperazin-1-ylthietane-3-carboxylic acid
PubChem CID105454677
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name3-piperazin-1-ylthietane-3-carboxylic acid
SMILESO=C(O)C1(N2CCNCC2)CSC1
InChIInChI=1S/C8H14N2O2S/c11-7(12)8(5-13-6-8)10-3-1-9-2-4-10/h9H,1-6H2,(H,11,12)
InChIKeyCGIGTWJDTVUZMC-UHFFFAOYSA-N
XLogP-0.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
5,5-dimethyl-3-pyrrolidin-1-ylthiane-3-carboxylic acid
CID 79946555
3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid
CID 61002837
4-piperidin-1-ylpiperidine-4-carboxylic acid
CID 22185355
methyl 3-piperazin-1-ylthiane-3-carboxylate
CID 62872957
1-cyclopropyl-3-piperazin-1-ylpyrrolidine-3-carboxylic acid
CID 55141799
3-(azocan-1-yl)thiolane-3-carboxylic acid
CID 82235043
1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
CID 106822616
2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54895169
2-(1,4-diazepan-1-yl)-1,3-dihydroindene-2-carboxylic acid
CID 60993812
methyl 3-(1,4-diazepan-1-yl)thiane-3-carboxylate
CID 62872953
3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid
CID 105496523

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylthietane-3-carboxylic acid?
The IUPAC name of 3-piperazin-1-ylthietane-3-carboxylic acid (CID 105454677) is 3-piperazin-1-ylthietane-3-carboxylic acid.
What is the SMILES notation for 3-piperazin-1-ylthietane-3-carboxylic acid?
The canonical SMILES for 3-piperazin-1-ylthietane-3-carboxylic acid is O=C(O)C1(N2CCNCC2)CSC1.
What is the InChIKey of 3-piperazin-1-ylthietane-3-carboxylic acid?
The InChIKey is CGIGTWJDTVUZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c11-7(12)8(5-13-6-8)10-3-1-9-2-4-10/h9H,1-6H2,(H,11,12).
What are the key properties of 3-piperazin-1-ylthietane-3-carboxylic acid?
3-piperazin-1-ylthietane-3-carboxylic acid has a molecular weight of 202.28 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylthietane-3-carboxylic acid is sourced from PubChem (CID 105454677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).