1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate

C14H22O5S — CID 123197729

IUPAC1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCC1CCCCCS(=O)C1
InChIInChI=1S/C14H22O5S/c1-18-13(15)6-7-14(16)19-9-8-12-5-3-2-4-10-20(17)11-12/h6-7,12H,2-5,8-11H2,1H3
InChIKeyIXIWBHXWTCOBRU-UHFFFAOYSA-N
MW302.39 g/mol
LogP1.59
Rot. Bonds5

About 1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate

1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate (PubChem CID 123197729) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate
PubChem CID123197729
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCC1CCCCCS(=O)C1
InChIInChI=1S/C14H22O5S/c1-18-13(15)6-7-14(16)19-9-8-12-5-3-2-4-10-20(17)11-12/h6-7,12H,2-5,8-11H2,1H3
InChIKeyIXIWBHXWTCOBRU-UHFFFAOYSA-N
XLogP1.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentylethyl methyl carbonate
CID 66771150
4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90453515
methyl (Z)-3-(cyclohexanecarbonylamino)prop-2-enoate
CID 71117934
4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
CID 91700938
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675
4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91697871
methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate
CID 154876830
4-O-[2-(cyclohexylcarbamoyloxy)-3-methylbutyl] 1-O-methyl but-2-enedioate
CID 167312524
bis(2-cyclopentylethyl) propanedioate
CID 67140627
4-O-[2-(3,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 149193652
(E)-4-[3-(2-cyclopentylacetyl)oxy-3-oxopropoxy]-4-oxobut-2-enoic acid
CID 150926004

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate (CID 123197729) is 1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate is COC(=O)C=CC(=O)OCCC1CCCCCS(=O)C1.
What is the InChIKey of 1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate?
The InChIKey is IXIWBHXWTCOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c1-18-13(15)6-7-14(16)19-9-8-12-5-3-2-4-10-20(17)11-12/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of 1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate?
1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate has a molecular weight of 302.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-(1-oxothiocan-3-yl)ethyl] but-2-enedioate is sourced from PubChem (CID 123197729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).