1,3,5,7-tetrathiocane-2-carboxylic acid

C5H8O2S4 — CID 1384497

IUPAC1,3,5,7-tetrathiocane-2-carboxylic acid
SMILESO=C(O)C1SCSCSCS1
InChIInChI=1S/C5H8O2S4/c6-4(7)5-10-2-8-1-9-3-11-5/h5H,1-3H2,(H,6,7)
InChIKeyQSNQNVQUABTFKP-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.22
Rot. Bonds1

About 1,3,5,7-tetrathiocane-2-carboxylic acid

1,3,5,7-tetrathiocane-2-carboxylic acid (PubChem CID 1384497) has the molecular formula C5H8O2S4 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1,3,5,7-tetrathiocane-2-carboxylic acid.

Molecular Properties

Compound Name1,3,5,7-tetrathiocane-2-carboxylic acid
PubChem CID1384497
Molecular FormulaC5H8O2S4
Molecular Weight228.38 g/mol
Exact Mass227.94
IUPAC Name1,3,5,7-tetrathiocane-2-carboxylic acid
SMILESO=C(O)C1SCSCSCS1
InChIInChI=1S/C5H8O2S4/c6-4(7)5-10-2-8-1-9-3-11-5/h5H,1-3H2,(H,6,7)
InChIKeyQSNQNVQUABTFKP-UHFFFAOYSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,5,7-tetrathiocane-2-carboxylate
CID 5046220
5-(1,3,5-trithian-2-yl)pentanoic acid
CID 131698885
1,4-dioxa-7,9-dithiaspiro[4.5]decane-6-carboxylic acid
CID 14458448
CID 88716681
CID 88716681
N-(4-iodo-2-methylphenyl)-1,3,5-trithiane-2-carboxamide
CID 1181694
1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid
CID 159657457
1-(1,3-dithian-4-yl)ethanone
CID 45086225
(2S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 134081589
(1R,4S)-bicyclo[2.1.0]pentane-5-carboxylic acid
CID 55300069
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571
(1S,6R)-7,9-dithiatricyclo[4.3.1.01,6]deca-2,4-diene-8-carboxylic acid
CID 130912902
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrathiocane-2-carboxylic acid?
The IUPAC name of 1,3,5,7-tetrathiocane-2-carboxylic acid (CID 1384497) is 1,3,5,7-tetrathiocane-2-carboxylic acid.
What is the SMILES notation for 1,3,5,7-tetrathiocane-2-carboxylic acid?
The canonical SMILES for 1,3,5,7-tetrathiocane-2-carboxylic acid is O=C(O)C1SCSCSCS1.
What is the InChIKey of 1,3,5,7-tetrathiocane-2-carboxylic acid?
The InChIKey is QSNQNVQUABTFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S4/c6-4(7)5-10-2-8-1-9-3-11-5/h5H,1-3H2,(H,6,7).
What are the key properties of 1,3,5,7-tetrathiocane-2-carboxylic acid?
1,3,5,7-tetrathiocane-2-carboxylic acid has a molecular weight of 228.38 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrathiocane-2-carboxylic acid is sourced from PubChem (CID 1384497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).