2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride

C5H6Cl2O2S2 — CID 14919867

IUPAC2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride
SMILESO=C(Cl)CSCSCC(=O)Cl
InChIInChI=1S/C5H6Cl2O2S2/c6-4(8)1-10-3-11-2-5(7)9/h1-3H2
InChIKeyLKTLLQVZWBEGQH-UHFFFAOYSA-N
MW233.14 g/mol
LogP1.94
Rot. Bonds6

About 2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride

2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride (PubChem CID 14919867) has the molecular formula C5H6Cl2O2S2 and a molecular weight of 233.14 g/mol. Its IUPAC name is 2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride.

Molecular Properties

Compound Name2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride
PubChem CID14919867
Molecular FormulaC5H6Cl2O2S2
Molecular Weight233.14 g/mol
Exact Mass231.92
IUPAC Name2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride
SMILESO=C(Cl)CSCSCC(=O)Cl
InChIInChI=1S/C5H6Cl2O2S2/c6-4(8)1-10-3-11-2-5(7)9/h1-3H2
InChIKeyLKTLLQVZWBEGQH-UHFFFAOYSA-N
XLogP1.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride?
The IUPAC name of 2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride (CID 14919867) is 2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride.
What is the SMILES notation for 2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride?
The canonical SMILES for 2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride is O=C(Cl)CSCSCC(=O)Cl.
What is the InChIKey of 2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride?
The InChIKey is LKTLLQVZWBEGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2O2S2/c6-4(8)1-10-3-11-2-5(7)9/h1-3H2.
What are the key properties of 2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride?
2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride has a molecular weight of 233.14 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-2-oxoethyl)sulfanylmethylsulfanyl]acetyl chloride is sourced from PubChem (CID 14919867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).