2-(thiane-2-carbonyl)butanedioic acid

C10H14O5S — CID 139624359

IUPAC2-(thiane-2-carbonyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)C(=O)C1CCCCS1
InChIInChI=1S/C10H14O5S/c11-8(12)5-6(10(14)15)9(13)7-3-1-2-4-16-7/h6-7H,1-5H2,(H,11,12)(H,14,15)
InChIKeyMGVPQTNTPMNMJR-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.02
Rot. Bonds5

About 2-(thiane-2-carbonyl)butanedioic acid

2-(thiane-2-carbonyl)butanedioic acid (PubChem CID 139624359) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-(thiane-2-carbonyl)butanedioic acid.

Molecular Properties

Compound Name2-(thiane-2-carbonyl)butanedioic acid
PubChem CID139624359
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name2-(thiane-2-carbonyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)C(=O)C1CCCCS1
InChIInChI=1S/C10H14O5S/c11-8(12)5-6(10(14)15)9(13)7-3-1-2-4-16-7/h6-7H,1-5H2,(H,11,12)(H,14,15)
InChIKeyMGVPQTNTPMNMJR-UHFFFAOYSA-N
XLogP1.02
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-Carboxy-8-(methylsulfanyl)-2-oxooctanoate
CID 123131579
2-(4-Methylsulfanylbutyl)-3-oxobutanedioic acid
CID 123131519
2-(6-Methylsulfanylhexyl)-3-oxobutanedioic acid
CID 123131573
2-(5-Methylsulfanylpentyl)-3-oxobutanedioic acid
CID 123131580
2-(7-Methylsulfanylheptyl)-3-oxobutanedioic acid
CID 123131586
4-Oxo-4-(4-oxothian-3-yl)butanoic acid
CID 17773260
2-(3-Methylsulfanylpropanoyl)octanoic acid
CID 17786352
3-(Thiane-2-carbonyl)oxolane-2,5-dione
CID 139754310
8-Methyl-4,7-dioxo-2-(propan-2-ylsulfanylmethyl)nonanoic acid
CID 160667373
8-Methyl-2-(2-methylpropylsulfanyl)-4,7-dioxononanoic acid
CID 167594983
2-(2-Methylsulfanylacetyl)heptanedioic acid
CID 172711505
Thiane-2,2,3-tricarboxylic acid
CID 175727801

Frequently Asked Questions

What is the IUPAC name of 2-(thiane-2-carbonyl)butanedioic acid?
The IUPAC name of 2-(thiane-2-carbonyl)butanedioic acid (CID 139624359) is 2-(thiane-2-carbonyl)butanedioic acid.
What is the SMILES notation for 2-(thiane-2-carbonyl)butanedioic acid?
The canonical SMILES for 2-(thiane-2-carbonyl)butanedioic acid is O=C(O)CC(C(=O)O)C(=O)C1CCCCS1.
What is the InChIKey of 2-(thiane-2-carbonyl)butanedioic acid?
The InChIKey is MGVPQTNTPMNMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c11-8(12)5-6(10(14)15)9(13)7-3-1-2-4-16-7/h6-7H,1-5H2,(H,11,12)(H,14,15).
What are the key properties of 2-(thiane-2-carbonyl)butanedioic acid?
2-(thiane-2-carbonyl)butanedioic acid has a molecular weight of 246.28 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiane-2-carbonyl)butanedioic acid is sourced from PubChem (CID 139624359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).