2-methylsulfanylcarbothioyloxyacetic acid

C4H6O3S2 — CID 12815312

IUPAC2-methylsulfanylcarbothioyloxyacetic acid
SMILESCSC(=S)OCC(=O)O
InChIInChI=1S/C4H6O3S2/c1-9-4(8)7-2-3(5)6/h2H2,1H3,(H,5,6)
InChIKeyVRCOWAWQNUDLJO-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.74
Rot. Bonds2

About 2-methylsulfanylcarbothioyloxyacetic acid

2-methylsulfanylcarbothioyloxyacetic acid (PubChem CID 12815312) has the molecular formula C4H6O3S2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-methylsulfanylcarbothioyloxyacetic acid.

Molecular Properties

Compound Name2-methylsulfanylcarbothioyloxyacetic acid
PubChem CID12815312
Molecular FormulaC4H6O3S2
Molecular Weight166.22 g/mol
Exact Mass165.98
IUPAC Name2-methylsulfanylcarbothioyloxyacetic acid
SMILESCSC(=S)OCC(=O)O
InChIInChI=1S/C4H6O3S2/c1-9-4(8)7-2-3(5)6/h2H2,1H3,(H,5,6)
InChIKeyVRCOWAWQNUDLJO-UHFFFAOYSA-N
XLogP0.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

{[(Carboxymethoxy)carbothioyl]sulfanyl}acetic acid
CID 237754
2-Ethylsulfanylcarbothioyloxyacetic acid
CID 13360792
2-Dithiocarboxyoxyacetic acid
CID 13360790
2-Methanethioyloxyacetic acid
CID 87981282
2-Ethoxy-2-sulfanylideneacetic acid
CID 140991225
2-Ethanethioyloxyacetic acid
CID 145793686
2-(Methylsulfanylmethoxy)acetic acid
CID 152032826

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylcarbothioyloxyacetic acid?
The IUPAC name of 2-methylsulfanylcarbothioyloxyacetic acid (CID 12815312) is 2-methylsulfanylcarbothioyloxyacetic acid.
What is the SMILES notation for 2-methylsulfanylcarbothioyloxyacetic acid?
The canonical SMILES for 2-methylsulfanylcarbothioyloxyacetic acid is CSC(=S)OCC(=O)O.
What is the InChIKey of 2-methylsulfanylcarbothioyloxyacetic acid?
The InChIKey is VRCOWAWQNUDLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S2/c1-9-4(8)7-2-3(5)6/h2H2,1H3,(H,5,6).
What are the key properties of 2-methylsulfanylcarbothioyloxyacetic acid?
2-methylsulfanylcarbothioyloxyacetic acid has a molecular weight of 166.22 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylcarbothioyloxyacetic acid is sourced from PubChem (CID 12815312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).