thiepane-4,5-dicarboxylic acid

C8H12O4S — CID 84672404

IUPACthiepane-4,5-dicarboxylic acid
SMILESO=C(O)C1CCSCCC1C(=O)O
InChIInChI=1S/C8H12O4S/c9-7(10)5-1-3-13-4-2-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyRXABEFKMKRETFU-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.92
Rot. Bonds2

About thiepane-4,5-dicarboxylic acid

thiepane-4,5-dicarboxylic acid (PubChem CID 84672404) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is thiepane-4,5-dicarboxylic acid.

Molecular Properties

Compound Namethiepane-4,5-dicarboxylic acid
PubChem CID84672404
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Namethiepane-4,5-dicarboxylic acid
SMILESO=C(O)C1CCSCCC1C(=O)O
InChIInChI=1S/C8H12O4S/c9-7(10)5-1-3-13-4-2-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyRXABEFKMKRETFU-UHFFFAOYSA-N
XLogP0.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 90739456
2,3-Bis[2-[2-(2-carboxyethylsulfanyl)ethylsulfanyl]ethyl]butanedioic acid
CID 20185054
Thiepane-4-carboxylic acid
CID 21915710
2-[3-(1,2-Dicarboxyethylsulfanyl)propyl]butanedioic acid
CID 56631714
Thiane-3,4-dicarboxylic acid
CID 83847121
2-(3,4,5-Trimethylhexylsulfanyl)butanedioic acid
CID 88587336
Thiepane-2,3-dicarboxylic acid
CID 89873363
4-Acetylsulfanylbutane-1,2,3-tricarboxylic acid
CID 135150863
4-Hydroxy-4-oxo-3-(3,4,5-trimethylhexylsulfanyl)butanoate
CID 140609015
2-(Thiepan-4-yl)acetic acid
CID 82411341
2-Methylthiolane-3,4-dicarboxylic acid
CID 83847120
5-Methoxycarbonylthiepane-4-carboxylic acid
CID 84683813

Frequently Asked Questions

What is the IUPAC name of thiepane-4,5-dicarboxylic acid?
The IUPAC name of thiepane-4,5-dicarboxylic acid (CID 84672404) is thiepane-4,5-dicarboxylic acid.
What is the SMILES notation for thiepane-4,5-dicarboxylic acid?
The canonical SMILES for thiepane-4,5-dicarboxylic acid is O=C(O)C1CCSCCC1C(=O)O.
What is the InChIKey of thiepane-4,5-dicarboxylic acid?
The InChIKey is RXABEFKMKRETFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c9-7(10)5-1-3-13-4-2-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of thiepane-4,5-dicarboxylic acid?
thiepane-4,5-dicarboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiepane-4,5-dicarboxylic acid is sourced from PubChem (CID 84672404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).