1,3,5,7-tetrathiocane-2-carboxylate

C5H7O2S4- — CID 5046220

IUPAC1,3,5,7-tetrathiocane-2-carboxylate
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)/p-1
InChIKeyQSNQNVQUABTFKP-UHFFFAOYSA-M
MW227.38 g/mol
LogP0.88
Rot. Bonds1

About 1,3,5,7-tetrathiocane-2-carboxylate

1,3,5,7-tetrathiocane-2-carboxylate (PubChem CID 5046220) has the molecular formula C5H7O2S4- and a molecular weight of 227.38 g/mol. Its IUPAC name is 1,3,5,7-tetrathiocane-2-carboxylate.

Molecular Properties

Compound Name1,3,5,7-tetrathiocane-2-carboxylate
PubChem CID5046220
Molecular FormulaC5H7O2S4-
Molecular Weight227.38 g/mol
Exact Mass226.93
IUPAC Name1,3,5,7-tetrathiocane-2-carboxylate
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)/p-1
InChIKeyQSNQNVQUABTFKP-UHFFFAOYSA-M
XLogP0.88
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,5,7-tetrathiocane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrathiocane-2-carboxylate?
The IUPAC name of 1,3,5,7-tetrathiocane-2-carboxylate (CID 5046220) is 1,3,5,7-tetrathiocane-2-carboxylate.
What is the SMILES notation for 1,3,5,7-tetrathiocane-2-carboxylate?
The canonical SMILES for 1,3,5,7-tetrathiocane-2-carboxylate is O=C([O-])C1SCSCSCS1.
What is the InChIKey of 1,3,5,7-tetrathiocane-2-carboxylate?
The InChIKey is QSNQNVQUABTFKP-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,3,5,7-tetrathiocane-2-carboxylate?
1,3,5,7-tetrathiocane-2-carboxylate has a molecular weight of 227.38 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrathiocane-2-carboxylate is sourced from PubChem (CID 5046220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).