2-(chloromethylsulfanyl)ethyl acetate

C5H9ClO2S — CID 12899610

IUPAC2-(chloromethylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSCCl
InChIInChI=1S/C5H9ClO2S/c1-5(7)8-2-3-9-4-6/h2-4H2,1H3
InChIKeyCBGCJDKLQNGINO-UHFFFAOYSA-N
MW168.64 g/mol
LogP1.48
Rot. Bonds4

About 2-(chloromethylsulfanyl)ethyl acetate

2-(chloromethylsulfanyl)ethyl acetate (PubChem CID 12899610) has the molecular formula C5H9ClO2S and a molecular weight of 168.64 g/mol. Its IUPAC name is 2-(chloromethylsulfanyl)ethyl acetate.

Molecular Properties

Compound Name2-(chloromethylsulfanyl)ethyl acetate
PubChem CID12899610
Molecular FormulaC5H9ClO2S
Molecular Weight168.64 g/mol
Exact Mass168.00
IUPAC Name2-(chloromethylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSCCl
InChIInChI=1S/C5H9ClO2S/c1-5(7)8-2-3-9-4-6/h2-4H2,1H3
InChIKeyCBGCJDKLQNGINO-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.64
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethylsulfanyl)ethyl acetate
CID 141072584
chloromethylsulfanylmethyl acetate
CID 15354423
2-aminosulfanylethyl acetate;ethane
CID 170712445
2-[3-(dimethylamino)propylsulfanyl]ethyl acetate
CID 165003519
methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate
CID 54013359
2-(2-carbamoyloxyethyldisulfanyl)ethyl acetate
CID 153365788
2-(6,6-difluorohexylsulfanyl)ethyl acetate
CID 174722080
3-chloropropyl acetate;phosphane
CID 88684700
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
8-chlorooctyl acetate
CID 527879
acetic acid;2-acetyloxyethyl acetate;azane
CID 18969564
11-acetyloxyundecyl acetate
CID 87784419

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethylsulfanyl)ethyl acetate?
The IUPAC name of 2-(chloromethylsulfanyl)ethyl acetate (CID 12899610) is 2-(chloromethylsulfanyl)ethyl acetate.
What is the SMILES notation for 2-(chloromethylsulfanyl)ethyl acetate?
The canonical SMILES for 2-(chloromethylsulfanyl)ethyl acetate is CC(=O)OCCSCCl.
What is the InChIKey of 2-(chloromethylsulfanyl)ethyl acetate?
The InChIKey is CBGCJDKLQNGINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2S/c1-5(7)8-2-3-9-4-6/h2-4H2,1H3.
What are the key properties of 2-(chloromethylsulfanyl)ethyl acetate?
2-(chloromethylsulfanyl)ethyl acetate has a molecular weight of 168.64 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethylsulfanyl)ethyl acetate is sourced from PubChem (CID 12899610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).