1,3-dithian-2-ylmethyl 2-methylprop-2-enoate

C9H14O2S2 — CID 20591127

IUPAC1,3-dithian-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1SCCCS1
InChIInChI=1S/C9H14O2S2/c1-7(2)9(10)11-6-8-12-4-3-5-13-8/h8H,1,3-6H2,2H3
InChIKeyXJVRCHPJVQDGPK-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.30
Rot. Bonds3

About 1,3-dithian-2-ylmethyl 2-methylprop-2-enoate

1,3-dithian-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 20591127) has the molecular formula C9H14O2S2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1,3-dithian-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,3-dithian-2-ylmethyl 2-methylprop-2-enoate
PubChem CID20591127
Molecular FormulaC9H14O2S2
Molecular Weight218.34 g/mol
Exact Mass218.04
IUPAC Name1,3-dithian-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1SCCCS1
InChIInChI=1S/C9H14O2S2/c1-7(2)9(10)11-6-8-12-4-3-5-13-8/h8H,1,3-6H2,2H3
InChIKeyXJVRCHPJVQDGPK-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dithian-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 1,3-dithian-2-ylmethyl 2-methylprop-2-enoate (CID 20591127) is 1,3-dithian-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,3-dithian-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 1,3-dithian-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1SCCCS1.
What is the InChIKey of 1,3-dithian-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is XJVRCHPJVQDGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S2/c1-7(2)9(10)11-6-8-12-4-3-5-13-8/h8H,1,3-6H2,2H3.
What are the key properties of 1,3-dithian-2-ylmethyl 2-methylprop-2-enoate?
1,3-dithian-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 218.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithian-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 20591127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).