2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate

C12H20O5S — CID 165010846

IUPAC2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate
SMILESC=C(CSCCC(=O)OCCC)C(=O)OCCO
InChIInChI=1S/C12H20O5S/c1-3-6-16-11(14)4-8-18-9-10(2)12(15)17-7-5-13/h13H,2-9H2,1H3
InChIKeyKRQDYILQMNOYEG-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.15
Rot. Bonds10

About 2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate

2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate (PubChem CID 165010846) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate
PubChem CID165010846
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate
SMILESC=C(CSCCC(=O)OCCC)C(=O)OCCO
InChIInChI=1S/C12H20O5S/c1-3-6-16-11(14)4-8-18-9-10(2)12(15)17-7-5-13/h13H,2-9H2,1H3
InChIKeyKRQDYILQMNOYEG-UHFFFAOYSA-N
XLogP1.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500
propyl 3-hydroxypropanoate
CID 12778693
propyl 2-(sulfanylmethyl)prop-2-enoate
CID 87734128
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
ethyl 2-[[4-(3-hydroxypentoxy)-4-oxobutyl]sulfanylmethyl]prop-2-enoate
CID 176591741
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
ethyl 3-hydroxypropanoate;propyl 3-hydroxypropanoate
CID 161440324
ethene;2-hydroxyethyl hexadecanoate
CID 87221064
2-(2-hydroxyethoxy)ethanol;propyl 4-hydroxybutanoate
CID 87568507
2-[3-[3-[2-(2-iodoprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate
CID 89150663

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate?
The IUPAC name of 2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate (CID 165010846) is 2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate is C=C(CSCCC(=O)OCCC)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate?
The InChIKey is KRQDYILQMNOYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c1-3-6-16-11(14)4-8-18-9-10(2)12(15)17-7-5-13/h13H,2-9H2,1H3.
What are the key properties of 2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate?
2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate has a molecular weight of 276.35 g/mol, XLogP of 1.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate is sourced from PubChem (CID 165010846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).