1,4-dithian-2-yl 2-methylprop-2-enoate

C8H12O2S2 — CID 59157299

IUPAC1,4-dithian-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CSCCS1
InChIInChI=1S/C8H12O2S2/c1-6(2)8(9)10-7-5-11-3-4-12-7/h7H,1,3-5H2,2H3
InChIKeyJHHOFYKCAOIWOR-UHFFFAOYSA-N
MW204.32 g/mol
LogP1.91
Rot. Bonds2

About 1,4-dithian-2-yl 2-methylprop-2-enoate

1,4-dithian-2-yl 2-methylprop-2-enoate (PubChem CID 59157299) has the molecular formula C8H12O2S2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1,4-dithian-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,4-dithian-2-yl 2-methylprop-2-enoate
PubChem CID59157299
Molecular FormulaC8H12O2S2
Molecular Weight204.32 g/mol
Exact Mass204.03
IUPAC Name1,4-dithian-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CSCCS1
InChIInChI=1S/C8H12O2S2/c1-6(2)8(9)10-7-5-11-3-4-12-7/h7H,1,3-5H2,2H3
InChIKeyJHHOFYKCAOIWOR-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-dithian-2-yl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1,4-dithian-2-yl 2-methylprop-2-enoate (CID 59157299) is 1,4-dithian-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,4-dithian-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,4-dithian-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl 2-methylprop-2-enoate?
The InChIKey is JHHOFYKCAOIWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S2/c1-6(2)8(9)10-7-5-11-3-4-12-7/h7H,1,3-5H2,2H3.
What are the key properties of 1,4-dithian-2-yl 2-methylprop-2-enoate?
1,4-dithian-2-yl 2-methylprop-2-enoate has a molecular weight of 204.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 59157299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).