ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate

C10H16O4S2 — CID 165430283

IUPACethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1(O)CCCSS1
InChIInChI=1S/C10H16O4S2/c1-2-14-9(12)5-4-8(11)10(13)6-3-7-15-16-10/h13H,2-7H2,1H3
InChIKeyJBBCBYSSJPSYLU-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.76
Rot. Bonds5

About ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate

ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate (PubChem CID 165430283) has the molecular formula C10H16O4S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate
PubChem CID165430283
Molecular FormulaC10H16O4S2
Molecular Weight264.37 g/mol
Exact Mass264.05
IUPAC Nameethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1(O)CCCSS1
InChIInChI=1S/C10H16O4S2/c1-2-14-9(12)5-4-8(11)10(13)6-3-7-15-16-10/h13H,2-7H2,1H3
InChIKeyJBBCBYSSJPSYLU-UHFFFAOYSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 66323401
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CID 123554465
ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate
CID 116774928
ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate
CID 80681018
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
3-[1-(3-ethoxy-3-oxopropyl)cyclobutyl]propanoic acid
CID 69312461
ethyl 3-[(1-aminocyclobutanecarbonyl)amino]propanoate
CID 81169398
cyclohexane;ethyl 3-hydroxypropanoate
CID 66723780
ethyl 4-oxo-4-(1-phenylcyclopropyl)butanoate
CID 66323170
ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648
1-[[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115446609
4-O-ethyl 1-O-methyl butanedioate
CID 522068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate (CID 165430283) is ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)C1(O)CCCSS1.
What is the InChIKey of ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate?
The InChIKey is JBBCBYSSJPSYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S2/c1-2-14-9(12)5-4-8(11)10(13)6-3-7-15-16-10/h13H,2-7H2,1H3.
What are the key properties of ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate?
ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate has a molecular weight of 264.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxydithian-3-yl)-4-oxobutanoate is sourced from PubChem (CID 165430283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).