1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate

C11H18O2S2 — CID 22891758

IUPAC1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C1(C)SCCCS1
InChIInChI=1S/C11H18O2S2/c1-8(2)10(12)13-9(3)11(4)14-6-5-7-15-11/h9H,1,5-7H2,2-4H3
InChIKeyGBLSSMDKTLJEFO-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.08
Rot. Bonds3

About 1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate

1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate (PubChem CID 22891758) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate
PubChem CID22891758
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Name1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C1(C)SCCCS1
InChIInChI=1S/C11H18O2S2/c1-8(2)10(12)13-9(3)11(4)14-6-5-7-15-11/h9H,1,5-7H2,2-4H3
InChIKeyGBLSSMDKTLJEFO-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.08
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

propan-2-yl 2-methylprop-2-enoate
CID 146421311
[1-[(2-methyl-1,4-dithian-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 59638161
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-[(3R)-3-methyl-2-oxooxolan-3-yl]ethyl 2-methylprop-2-enoate
CID 166649248
1-(3-methyl-2-oxooxolan-3-yl)ethyl 2-methylprop-2-enoate
CID 132519026
[2-[(2-methyl-1,4-dithiepan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59638158
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
(2,5-dimethyl-4-propan-2-ylhexan-3-yl) 2-methylprop-2-enoate
CID 154996770
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
CID 141470621
[1-[(2-methyl-1,4-oxathiepan-2-yl)oxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 59638153
1-(1,2-dicarbonochloridoylcyclohexyl)ethyl 2-methylprop-2-enoate
CID 87186758
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate (CID 22891758) is 1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C1(C)SCCCS1.
What is the InChIKey of 1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is GBLSSMDKTLJEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-8(2)10(12)13-9(3)11(4)14-6-5-7-15-11/h9H,1,5-7H2,2-4H3.
What are the key properties of 1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate?
1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 246.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-dithian-2-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22891758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).