methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate

C9H16O5S — CID 102005460

IUPACmethyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
SMILESCOC(=O)CCSCCC(=O)OCCO
InChIInChI=1S/C9H16O5S/c1-13-8(11)2-6-15-7-3-9(12)14-5-4-10/h10H,2-7H2,1H3
InChIKeyDACNZAPCYUHEIT-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.21
Rot. Bonds8

About methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate

methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate (PubChem CID 102005460) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
PubChem CID102005460
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namemethyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
SMILESCOC(=O)CCSCCC(=O)OCCO
InChIInChI=1S/C9H16O5S/c1-13-8(11)2-6-15-7-3-9(12)14-5-4-10/h10H,2-7H2,1H3
InChIKeyDACNZAPCYUHEIT-UHFFFAOYSA-N
XLogP0.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate
CID 61076958
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 4-(3-hydroxypropylsulfanyl)butanoate
CID 64981507
2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate
CID 165010846
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723
methyl 3-(2-isocyanoethylsulfanyl)propanoate
CID 100961877
methyl 3-octadecylsulfanylpropanoate
CID 13036424
2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
CID 57172607
methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
CID 173301944
CID 173301944

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate (CID 102005460) is methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate is COC(=O)CCSCCC(=O)OCCO.
What is the InChIKey of methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate?
The InChIKey is DACNZAPCYUHEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-13-8(11)2-6-15-7-3-9(12)14-5-4-10/h10H,2-7H2,1H3.
What are the key properties of methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate?
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate has a molecular weight of 236.29 g/mol, XLogP of 0.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 102005460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).