(2-methyl-1,4-oxathian-2-yl) prop-2-enoate

C8H12O3S — CID 58183483

IUPAC(2-methyl-1,4-oxathian-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CSCCO1
InChIInChI=1S/C8H12O3S/c1-3-7(9)11-8(2)6-12-5-4-10-8/h3H,1,4-6H2,2H3
InChIKeyNTKXVNMSIRXCHM-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.20
Rot. Bonds2

About (2-methyl-1,4-oxathian-2-yl) prop-2-enoate

(2-methyl-1,4-oxathian-2-yl) prop-2-enoate (PubChem CID 58183483) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (2-methyl-1,4-oxathian-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-methyl-1,4-oxathian-2-yl) prop-2-enoate
PubChem CID58183483
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(2-methyl-1,4-oxathian-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CSCCO1
InChIInChI=1S/C8H12O3S/c1-3-7(9)11-8(2)6-12-5-4-10-8/h3H,1,4-6H2,2H3
InChIKeyNTKXVNMSIRXCHM-UHFFFAOYSA-N
XLogP1.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1,4-dioxan-2-yl) prop-2-enoate
CID 58183630
[1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 59638153
(2-methyl-5-oxooxolan-2-yl) prop-2-enoate
CID 67204162
[2-[2-(2-prop-2-enoyloxyoxetan-2-yl)ethyl]oxetan-2-yl] prop-2-enoate
CID 175067757
[2-[(2-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 59638156
(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate
CID 58183504
[2-methyl-3,3-di(prop-2-enoyloxy)oxiran-2-yl] prop-2-enoate
CID 140812243
(2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate
CID 58183600
(1-methyl-3-oxocyclobutyl) prop-2-enoate
CID 154597536
(2-formyl-3-methyloxolan-2-yl) prop-2-enoate
CID 174783303
(2,2,3-trimethyl-5-oxooxolan-3-yl) prop-2-enoate
CID 22650073
(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
CID 134187130

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,4-oxathian-2-yl) prop-2-enoate?
The IUPAC name of (2-methyl-1,4-oxathian-2-yl) prop-2-enoate (CID 58183483) is (2-methyl-1,4-oxathian-2-yl) prop-2-enoate.
What is the SMILES notation for (2-methyl-1,4-oxathian-2-yl) prop-2-enoate?
The canonical SMILES for (2-methyl-1,4-oxathian-2-yl) prop-2-enoate is C=CC(=O)OC1(C)CSCCO1.
What is the InChIKey of (2-methyl-1,4-oxathian-2-yl) prop-2-enoate?
The InChIKey is NTKXVNMSIRXCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-3-7(9)11-8(2)6-12-5-4-10-8/h3H,1,4-6H2,2H3.
What are the key properties of (2-methyl-1,4-oxathian-2-yl) prop-2-enoate?
(2-methyl-1,4-oxathian-2-yl) prop-2-enoate has a molecular weight of 188.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,4-oxathian-2-yl) prop-2-enoate is sourced from PubChem (CID 58183483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).