methylsulfanylmethanethioic S-acid

C2H4OS2 — CID 13063886

IUPACmethylsulfanylmethanethioic S-acid
SMILESCSC(=O)S
InChIInChI=1S/C2H4OS2/c1-5-2(3)4/h1H3,(H,3,4)
InChIKeyNYEBKUUITGFJAK-UHFFFAOYSA-N
MW108.19 g/mol
LogP1.40
Rot. Bonds

About methylsulfanylmethanethioic S-acid

methylsulfanylmethanethioic S-acid (PubChem CID 13063886) has the molecular formula C2H4OS2 and a molecular weight of 108.19 g/mol. Its IUPAC name is methylsulfanylmethanethioic S-acid.

Molecular Properties

Compound Namemethylsulfanylmethanethioic S-acid
PubChem CID13063886
Molecular FormulaC2H4OS2
Molecular Weight108.19 g/mol
Exact Mass107.97
IUPAC Namemethylsulfanylmethanethioic S-acid
SMILESCSC(=O)S
InChIInChI=1S/C2H4OS2/c1-5-2(3)4/h1H3,(H,3,4)
InChIKeyNYEBKUUITGFJAK-UHFFFAOYSA-N
XLogP1.40
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.19
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethanethioic S-acid?
The IUPAC name of methylsulfanylmethanethioic S-acid (CID 13063886) is methylsulfanylmethanethioic S-acid.
What is the SMILES notation for methylsulfanylmethanethioic S-acid?
The canonical SMILES for methylsulfanylmethanethioic S-acid is CSC(=O)S.
What is the InChIKey of methylsulfanylmethanethioic S-acid?
The InChIKey is NYEBKUUITGFJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4OS2/c1-5-2(3)4/h1H3,(H,3,4).
What are the key properties of methylsulfanylmethanethioic S-acid?
methylsulfanylmethanethioic S-acid has a molecular weight of 108.19 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethanethioic S-acid is sourced from PubChem (CID 13063886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).