2-methanethioylbutanedioic acid

C5H6O4S — CID 54270659

IUPAC2-methanethioylbutanedioic acid
SMILESO=C(O)CC(C=S)C(=O)O
InChIInChI=1S/C5H6O4S/c6-4(7)1-3(2-10)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)
InChIKeyRJWGRGHCZUJWSM-UHFFFAOYSA-N
MW162.17 g/mol
LogP0.16
Rot. Bonds4

About 2-methanethioylbutanedioic acid

2-methanethioylbutanedioic acid (PubChem CID 54270659) has the molecular formula C5H6O4S and a molecular weight of 162.17 g/mol. Its IUPAC name is 2-methanethioylbutanedioic acid.

Molecular Properties

Compound Name2-methanethioylbutanedioic acid
PubChem CID54270659
Molecular FormulaC5H6O4S
Molecular Weight162.17 g/mol
Exact Mass162.00
IUPAC Name2-methanethioylbutanedioic acid
SMILESO=C(O)CC(C=S)C(=O)O
InChIInChI=1S/C5H6O4S/c6-4(7)1-3(2-10)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)
InChIKeyRJWGRGHCZUJWSM-UHFFFAOYSA-N
XLogP0.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-methanethioylpentanedioic acid
CID 87753944
2-prop-1-enylbutanedioic acid;hydrochloride
CID 173011376
2-ethenoxybutanedioic acid
CID 139665249
2-hexa-1,3-dienylbutanedioic acid
CID 162517769
2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid
CID 87581725
2-[(E)-2-phenylethenyl]butanedioic acid
CID 23424304
2-methanethioyl-3-sulfanylidenepropanoic acid
CID 19101453
2-methanethioylicosa-5,8,11,14,17-pentaenoic acid
CID 123778500
3-acetyl-5-methylhex-4-enoic acid
CID 154103904
3-carbonochloridoylpent-4-enoic acid
CID 174682781
2-ethenyl-4-methylhexanedioic acid
CID 57311448
2-tetracos-1-enylbutanedioic acid
CID 123737122

Frequently Asked Questions

What is the IUPAC name of 2-methanethioylbutanedioic acid?
The IUPAC name of 2-methanethioylbutanedioic acid (CID 54270659) is 2-methanethioylbutanedioic acid.
What is the SMILES notation for 2-methanethioylbutanedioic acid?
The canonical SMILES for 2-methanethioylbutanedioic acid is O=C(O)CC(C=S)C(=O)O.
What is the InChIKey of 2-methanethioylbutanedioic acid?
The InChIKey is RJWGRGHCZUJWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4S/c6-4(7)1-3(2-10)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-methanethioylbutanedioic acid?
2-methanethioylbutanedioic acid has a molecular weight of 162.17 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanethioylbutanedioic acid is sourced from PubChem (CID 54270659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).