[3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate

C14H22O5S — CID 59637921

IUPAC[3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC1(C)COCCCCS1
InChIInChI=1S/C14H22O5S/c1-11(2)13(16)18-8-6-12(15)19-14(3)10-17-7-4-5-9-20-14/h1,4-10H2,2-3H3
InChIKeyXFHNLVRTLIOQIW-UHFFFAOYSA-N
MW302.39 g/mol
LogP2.30
Rot. Bonds5

About [3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate

[3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 59637921) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is [3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID59637921
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name[3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC1(C)COCCCCS1
InChIInChI=1S/C14H22O5S/c1-11(2)13(16)18-8-6-12(15)19-14(3)10-17-7-4-5-9-20-14/h1,4-10H2,2-3H3
InChIKeyXFHNLVRTLIOQIW-UHFFFAOYSA-N
XLogP2.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59637931
[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59638158
oxolane;propyl 2-methylprop-2-enoate
CID 175153553
[3-[2-(dimethylamino)ethoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659289
[3-(1-methylcyclopentyl)-3-oxopropyl] 2-methylprop-2-enoate;propane
CID 144690774
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]oxetan-2-yl]ethyl 2-methylprop-2-enoate
CID 151986382
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane
CID 90200711

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate (CID 59637921) is [3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)OC1(C)COCCCCS1.
What is the InChIKey of [3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is XFHNLVRTLIOQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c1-11(2)13(16)18-8-6-12(15)19-14(3)10-17-7-4-5-9-20-14/h1,4-10H2,2-3H3.
What are the key properties of [3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 302.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methyl-1,4-oxathiocan-3-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59637921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).