4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one

C5H4Cl2O2S3 — CID 154274623

IUPAC4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one
SMILESO=c1ssc(S(=O)CCCl)c1Cl
InChIInChI=1S/C5H4Cl2O2S3/c6-1-2-12(9)5-3(7)4(8)10-11-5/h1-2H2
InChIKeyYGAYRNFRWFWSME-UHFFFAOYSA-N
MW263.19 g/mol
LogP2.17
Rot. Bonds3

About 4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one

4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one (PubChem CID 154274623) has the molecular formula C5H4Cl2O2S3 and a molecular weight of 263.19 g/mol. Its IUPAC name is 4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one.

Molecular Properties

Compound Name4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one
PubChem CID154274623
Molecular FormulaC5H4Cl2O2S3
Molecular Weight263.19 g/mol
Exact Mass261.88
IUPAC Name4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one
SMILESO=c1ssc(S(=O)CCCl)c1Cl
InChIInChI=1S/C5H4Cl2O2S3/c6-1-2-12(9)5-3(7)4(8)10-11-5/h1-2H2
InChIKeyYGAYRNFRWFWSME-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one?
The IUPAC name of 4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one (CID 154274623) is 4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one.
What is the SMILES notation for 4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one?
The canonical SMILES for 4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one is O=c1ssc(S(=O)CCCl)c1Cl.
What is the InChIKey of 4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one?
The InChIKey is YGAYRNFRWFWSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2O2S3/c6-1-2-12(9)5-3(7)4(8)10-11-5/h1-2H2.
What are the key properties of 4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one?
4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one has a molecular weight of 263.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-chloroethylsulfinyl)dithiol-3-one is sourced from PubChem (CID 154274623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).