2-methanethioylsulfanylacetic acid

C3H4O2S2 — CID 22952985

IUPAC2-methanethioylsulfanylacetic acid
SMILESO=C(O)CSC=S
InChIInChI=1S/C3H4O2S2/c4-3(5)1-7-2-6/h2H,1H2,(H,4,5)
InChIKeyXDPKDUDCQXXAIC-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.76
Rot. Bonds3

About 2-methanethioylsulfanylacetic acid

2-methanethioylsulfanylacetic acid (PubChem CID 22952985) has the molecular formula C3H4O2S2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2-methanethioylsulfanylacetic acid.

Molecular Properties

Compound Name2-methanethioylsulfanylacetic acid
PubChem CID22952985
Molecular FormulaC3H4O2S2
Molecular Weight136.20 g/mol
Exact Mass135.97
IUPAC Name2-methanethioylsulfanylacetic acid
SMILESO=C(O)CSC=S
InChIInChI=1S/C3H4O2S2/c4-3(5)1-7-2-6/h2H,1H2,(H,4,5)
InChIKeyXDPKDUDCQXXAIC-UHFFFAOYSA-N
XLogP0.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methanimidoylsulfanylacetic acid
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2-iodosulfanylacetic acid
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2-(carboxymethyldisulfanyl)acetic acid;molecular iodine
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sodium 2-[2-(carboxymethylsulfanylcarbothioylamino)ethylcarbamothioylsulfanyl]acetic acid
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2-(2-oxoethylsulfanylcarbothioylsulfanyl)acetic acid
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azanide;bis(2-methylsulfanylacetic acid);platinum(2+)
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2-(carboxymethylsulfanyl)but-2-enoic acid
CID 156768284
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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propane;tris(3-sulfanylidenepropanoic acid)
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2-(2,3-dichloroprop-2-enylsulfanyl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-methanethioylsulfanylacetic acid?
The IUPAC name of 2-methanethioylsulfanylacetic acid (CID 22952985) is 2-methanethioylsulfanylacetic acid.
What is the SMILES notation for 2-methanethioylsulfanylacetic acid?
The canonical SMILES for 2-methanethioylsulfanylacetic acid is O=C(O)CSC=S.
What is the InChIKey of 2-methanethioylsulfanylacetic acid?
The InChIKey is XDPKDUDCQXXAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2S2/c4-3(5)1-7-2-6/h2H,1H2,(H,4,5).
What are the key properties of 2-methanethioylsulfanylacetic acid?
2-methanethioylsulfanylacetic acid has a molecular weight of 136.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanethioylsulfanylacetic acid is sourced from PubChem (CID 22952985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).