ethyl 2-(3-sulfanylpropoxy)acetate

C7H14O3S — CID 134600079

IUPACethyl 2-(3-sulfanylpropoxy)acetate
SMILESCCOC(=O)COCCCS
InChIInChI=1S/C7H14O3S/c1-2-10-7(8)6-9-4-3-5-11/h11H,2-6H2,1H3
InChIKeyGCMKPOXMGBWWJD-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.89
Rot. Bonds6

About ethyl 2-(3-sulfanylpropoxy)acetate

ethyl 2-(3-sulfanylpropoxy)acetate (PubChem CID 134600079) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is ethyl 2-(3-sulfanylpropoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(3-sulfanylpropoxy)acetate
PubChem CID134600079
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Nameethyl 2-(3-sulfanylpropoxy)acetate
SMILESCCOC(=O)COCCCS
InChIInChI=1S/C7H14O3S/c1-2-10-7(8)6-9-4-3-5-11/h11H,2-6H2,1H3
InChIKeyGCMKPOXMGBWWJD-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174809512
ethyl 2-butoxyacetate
CID 14419651
ethyl 2-[2-(2-butoxyethoxy)ethoxy]acetate
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ethane;ethyl 2-(13-aminotridecoxy)acetate
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3-sulfanylpropyl 2-[2-(2-methoxyethoxy)ethoxy]acetate
CID 101101896
ethyl 2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91696590
ethyl 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]acetate
CID 22471885
ethoxyethane;bis(ethyl 2-ethoxyacetate)
CID 160643191
ethyl 2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]acetate
CID 20553419
ethyl 2-hept-6-enoxyacetate
CID 131980625
ethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]acetate
CID 10660119
ethyl 2-[2-(ethoxyamino)ethoxy]acetate
CID 103254485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-sulfanylpropoxy)acetate?
The IUPAC name of ethyl 2-(3-sulfanylpropoxy)acetate (CID 134600079) is ethyl 2-(3-sulfanylpropoxy)acetate.
What is the SMILES notation for ethyl 2-(3-sulfanylpropoxy)acetate?
The canonical SMILES for ethyl 2-(3-sulfanylpropoxy)acetate is CCOC(=O)COCCCS.
What is the InChIKey of ethyl 2-(3-sulfanylpropoxy)acetate?
The InChIKey is GCMKPOXMGBWWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-10-7(8)6-9-4-3-5-11/h11H,2-6H2,1H3.
What are the key properties of ethyl 2-(3-sulfanylpropoxy)acetate?
ethyl 2-(3-sulfanylpropoxy)acetate has a molecular weight of 178.25 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-sulfanylpropoxy)acetate is sourced from PubChem (CID 134600079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).