O-(2-chloroethyl) methanethioate

C3H5ClOS — CID 18403446

IUPACO-(2-chloroethyl) methanethioate
SMILESS=COCCCl
InChIInChI=1S/C3H5ClOS/c4-1-2-5-3-6/h3H,1-2H2
InChIKeyJPMVGLFNONGHER-UHFFFAOYSA-N
MW124.59 g/mol
LogP1.20
Rot. Bonds3

About O-(2-chloroethyl) methanethioate

O-(2-chloroethyl) methanethioate (PubChem CID 18403446) has the molecular formula C3H5ClOS and a molecular weight of 124.59 g/mol. Its IUPAC name is O-(2-chloroethyl) methanethioate.

Molecular Properties

Compound NameO-(2-chloroethyl) methanethioate
PubChem CID18403446
Molecular FormulaC3H5ClOS
Molecular Weight124.59 g/mol
Exact Mass123.97
IUPAC NameO-(2-chloroethyl) methanethioate
SMILESS=COCCCl
InChIInChI=1S/C3H5ClOS/c4-1-2-5-3-6/h3H,1-2H2
InChIKeyJPMVGLFNONGHER-UHFFFAOYSA-N
XLogP1.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.59
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-chloroethyl) methanethioate?
The IUPAC name of O-(2-chloroethyl) methanethioate (CID 18403446) is O-(2-chloroethyl) methanethioate.
What is the SMILES notation for O-(2-chloroethyl) methanethioate?
The canonical SMILES for O-(2-chloroethyl) methanethioate is S=COCCCl.
What is the InChIKey of O-(2-chloroethyl) methanethioate?
The InChIKey is JPMVGLFNONGHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClOS/c4-1-2-5-3-6/h3H,1-2H2.
What are the key properties of O-(2-chloroethyl) methanethioate?
O-(2-chloroethyl) methanethioate has a molecular weight of 124.59 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-chloroethyl) methanethioate is sourced from PubChem (CID 18403446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).