2-chloroacetic acid;2-sulfanylacetic acid

C4H7ClO4S — CID 141375176

IUPAC2-chloroacetic acid;2-sulfanylacetic acid
SMILESO=C(O)CCl.O=C(O)CS
InChIInChI=1S/C2H3ClO2.C2H4O2S/c3-1-2(4)5;3-2(4)1-5/h1H2,(H,4,5);5H,1H2,(H,3,4)
InChIKeySIFRPXIJPFKGMZ-UHFFFAOYSA-N
MW186.62 g/mol
LogP0.31
Rot. Bonds2

About 2-chloroacetic acid;2-sulfanylacetic acid

2-chloroacetic acid;2-sulfanylacetic acid (PubChem CID 141375176) has the molecular formula C4H7ClO4S and a molecular weight of 186.62 g/mol. Its IUPAC name is 2-chloroacetic acid;2-sulfanylacetic acid.

Molecular Properties

Compound Name2-chloroacetic acid;2-sulfanylacetic acid
PubChem CID141375176
Molecular FormulaC4H7ClO4S
Molecular Weight186.62 g/mol
Exact Mass185.98
IUPAC Name2-chloroacetic acid;2-sulfanylacetic acid
SMILESO=C(O)CCl.O=C(O)CS
InChIInChI=1S/C2H3ClO2.C2H4O2S/c3-1-2(4)5;3-2(4)1-5/h1H2,(H,4,5);5H,1H2,(H,3,4)
InChIKeySIFRPXIJPFKGMZ-UHFFFAOYSA-N
XLogP0.31
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.62
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetic acid;2-sulfanylacetic acid?
The IUPAC name of 2-chloroacetic acid;2-sulfanylacetic acid (CID 141375176) is 2-chloroacetic acid;2-sulfanylacetic acid.
What is the SMILES notation for 2-chloroacetic acid;2-sulfanylacetic acid?
The canonical SMILES for 2-chloroacetic acid;2-sulfanylacetic acid is O=C(O)CCl.O=C(O)CS.
What is the InChIKey of 2-chloroacetic acid;2-sulfanylacetic acid?
The InChIKey is SIFRPXIJPFKGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3ClO2.C2H4O2S/c3-1-2(4)5;3-2(4)1-5/h1H2,(H,4,5);5H,1H2,(H,3,4).
What are the key properties of 2-chloroacetic acid;2-sulfanylacetic acid?
2-chloroacetic acid;2-sulfanylacetic acid has a molecular weight of 186.62 g/mol, XLogP of 0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetic acid;2-sulfanylacetic acid is sourced from PubChem (CID 141375176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).