ethylsulfanylmethanethioic S-acid

C3H6OS2 — CID 11701094

IUPACethylsulfanylmethanethioic S-acid
SMILESCCSC(=O)S
InChIInChI=1S/C3H6OS2/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)
InChIKeyFVVLFIWMBGVBSA-UHFFFAOYSA-N
MW122.21 g/mol
LogP1.79
Rot. Bonds1

About ethylsulfanylmethanethioic S-acid

ethylsulfanylmethanethioic S-acid (PubChem CID 11701094) has the molecular formula C3H6OS2 and a molecular weight of 122.21 g/mol. Its IUPAC name is ethylsulfanylmethanethioic S-acid.

Molecular Properties

Compound Nameethylsulfanylmethanethioic S-acid
PubChem CID11701094
Molecular FormulaC3H6OS2
Molecular Weight122.21 g/mol
Exact Mass121.99
IUPAC Nameethylsulfanylmethanethioic S-acid
SMILESCCSC(=O)S
InChIInChI=1S/C3H6OS2/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)
InChIKeyFVVLFIWMBGVBSA-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 51.79
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 ethylsulfanylmethanethioic S-acid?
The IUPAC name of ethylsulfanylmethanethioic S-acid (CID 11701094) is ethylsulfanylmethanethioic S-acid.
What is the SMILES notation for ethylsulfanylmethanethioic S-acid?
The canonical SMILES for ethylsulfanylmethanethioic S-acid is CCSC(=O)S.
What is the InChIKey of ethylsulfanylmethanethioic S-acid?
The InChIKey is FVVLFIWMBGVBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6OS2/c1-2-6-3(4)5/h2H2,1H3,(H,4,5).
What are the key properties of ethylsulfanylmethanethioic S-acid?
ethylsulfanylmethanethioic S-acid has a molecular weight of 122.21 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanylmethanethioic S-acid is sourced from PubChem (CID 11701094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).