Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate

C₇H₁₈O₃S₂ — CID 159638519

About Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate

Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate (PubChem CID 159638519) has the molecular formula C₇H₁₈O₃S₂ and a molecular weight of 214.35 g/mol. Its IUPAC name is ethanethioic S-acid;methane;methanol;S-methyl ethanethioate.

Molecular Properties

• Compound Name: Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate
• PubChem CID: 159638519
• Molecular Formula: C₇H₁₈O₃S₂
• Molecular Weight: 214.35 g/mol
• Exact Mass: 214.07
• IUPAC Name: ethanethioic S-acid;methane;methanol;S-methyl ethanethioate
• SMILES: C.CC(=O)S.CO.CSC(C)=O
• InChI: InChI=1S/C3H6OS.C2H4OS.CH4O.CH4/c1-3(4)5-2;1-2(3)4;1-2;/h1-2H3;1H3,(H,3,4);2H,1H3;1H4
• InChIKey: MQAVXKCVMLGSPB-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 54.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	214.35
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate?

The IUPAC name of Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate (CID 159638519) is ethanethioic S-acid;methane;methanol;S-methyl ethanethioate.

What is the SMILES notation for Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate?

The canonical SMILES for Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate is C.CC(=O)S.CO.CSC(C)=O.

What is the InChIKey of Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate?

The InChIKey is MQAVXKCVMLGSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6OS.C2H4OS.CH4O.CH4/c1-3(4)5-2;1-2(3)4;1-2;/h1-2H3;1H3,(H,3,4);2H,1H3;1H4.

What are the key properties of Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate?

Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate has a molecular weight of 214.35 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethanethioic S-acid;methane;methanol;S-methyl ethanethioate is sourced from PubChem (CID 159638519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159638519 — identifiers, structure, computed properties (public domain)

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