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

C10H16O2S2 — CID 54004383

IUPACethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CC1SCCCS1
InChIInChI=1S/C10H16O2S2/c1-3-12-10(11)8(2)7-9-13-5-4-6-14-9/h7,9H,3-6H2,1-2H3
InChIKeyKNUSHFYHFWEPBU-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.69
Rot. Bonds3

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

ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate (PubChem CID 54004383) has the molecular formula C10H16O2S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate
PubChem CID54004383
Molecular FormulaC10H16O2S2
Molecular Weight232.37 g/mol
Exact Mass232.06
IUPAC Nameethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=CC1SCCCS1
InChIInChI=1S/C10H16O2S2/c1-3-12-10(11)8(2)7-9-13-5-4-6-14-9/h7,9H,3-6H2,1-2H3
InChIKeyKNUSHFYHFWEPBU-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.69
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 ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate (CID 54004383) is ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate is CCOC(=O)C(C)=CC1SCCCS1.
What is the InChIKey of ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate?
The InChIKey is KNUSHFYHFWEPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S2/c1-3-12-10(11)8(2)7-9-13-5-4-6-14-9/h7,9H,3-6H2,1-2H3.
What are the key properties of ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate?
ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate has a molecular weight of 232.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 54004383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).