2-(hydroxymethylsulfanyl)ethyl acetate

C5H10O3S — CID 141072584

IUPAC2-(hydroxymethylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSCO
InChIInChI=1S/C5H10O3S/c1-5(7)8-2-3-9-4-6/h6H,2-4H2,1H3
InChIKeyKAAVYRSMVXPADE-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.23
Rot. Bonds4

About 2-(hydroxymethylsulfanyl)ethyl acetate

2-(hydroxymethylsulfanyl)ethyl acetate (PubChem CID 141072584) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanyl)ethyl acetate.

Molecular Properties

Compound Name2-(hydroxymethylsulfanyl)ethyl acetate
PubChem CID141072584
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name2-(hydroxymethylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSCO
InChIInChI=1S/C5H10O3S/c1-5(7)8-2-3-9-4-6/h6H,2-4H2,1H3
InChIKeyKAAVYRSMVXPADE-UHFFFAOYSA-N
XLogP0.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethylsulfanyl)ethyl acetate
CID 12899610
2-aminosulfanylethyl acetate;ethane
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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
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
11-acetyloxyundecyl acetate
CID 87784419
acetic acid;2-acetyloxyethyl acetate;azane
CID 18969564
bis(2-acetyloxyethyl acetate);amino acetate
CID 87902922
CID 23371206
CID 23371206
2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate
CID 121315215

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylsulfanyl)ethyl acetate?
The IUPAC name of 2-(hydroxymethylsulfanyl)ethyl acetate (CID 141072584) is 2-(hydroxymethylsulfanyl)ethyl acetate.
What is the SMILES notation for 2-(hydroxymethylsulfanyl)ethyl acetate?
The canonical SMILES for 2-(hydroxymethylsulfanyl)ethyl acetate is CC(=O)OCCSCO.
What is the InChIKey of 2-(hydroxymethylsulfanyl)ethyl acetate?
The InChIKey is KAAVYRSMVXPADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-5(7)8-2-3-9-4-6/h6H,2-4H2,1H3.
What are the key properties of 2-(hydroxymethylsulfanyl)ethyl acetate?
2-(hydroxymethylsulfanyl)ethyl acetate has a molecular weight of 150.20 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanyl)ethyl acetate is sourced from PubChem (CID 141072584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).