2-(chloromethylsulfanyl)ethyl formate

C4H7ClO2S — CID 174144052

IUPAC2-(chloromethylsulfanyl)ethyl formate
SMILESO=COCCSCCl
InChIInChI=1S/C4H7ClO2S/c5-3-8-2-1-7-4-6/h4H,1-3H2
InChIKeyGKWTWOZBAWMGPJ-UHFFFAOYSA-N
MW154.62 g/mol
LogP1.09
Rot. Bonds5

About 2-(chloromethylsulfanyl)ethyl formate

2-(chloromethylsulfanyl)ethyl formate (PubChem CID 174144052) has the molecular formula C4H7ClO2S and a molecular weight of 154.62 g/mol. Its IUPAC name is 2-(chloromethylsulfanyl)ethyl formate.

Molecular Properties

Compound Name2-(chloromethylsulfanyl)ethyl formate
PubChem CID174144052
Molecular FormulaC4H7ClO2S
Molecular Weight154.62 g/mol
Exact Mass153.99
IUPAC Name2-(chloromethylsulfanyl)ethyl formate
SMILESO=COCCSCCl
InChIInChI=1S/C4H7ClO2S/c5-3-8-2-1-7-4-6/h4H,1-3H2
InChIKeyGKWTWOZBAWMGPJ-UHFFFAOYSA-N
XLogP1.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.62
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethylsulfanyl)ethyl formate?
The IUPAC name of 2-(chloromethylsulfanyl)ethyl formate (CID 174144052) is 2-(chloromethylsulfanyl)ethyl formate.
What is the SMILES notation for 2-(chloromethylsulfanyl)ethyl formate?
The canonical SMILES for 2-(chloromethylsulfanyl)ethyl formate is O=COCCSCCl.
What is the InChIKey of 2-(chloromethylsulfanyl)ethyl formate?
The InChIKey is GKWTWOZBAWMGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2S/c5-3-8-2-1-7-4-6/h4H,1-3H2.
What are the key properties of 2-(chloromethylsulfanyl)ethyl formate?
2-(chloromethylsulfanyl)ethyl formate has a molecular weight of 154.62 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethylsulfanyl)ethyl formate is sourced from PubChem (CID 174144052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).