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

C10H16O2S2 — CID 12717552

IUPACethyl 2-(1,3-dithian-2-yl)but-3-enoate
SMILESC=CC(C(=O)OCC)C1SCCCS1
InChIInChI=1S/C10H16O2S2/c1-3-8(9(11)12-4-2)10-13-6-5-7-14-10/h3,8,10H,1,4-7H2,2H3
InChIKeyJHWRJRIAVKIXNW-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.55
Rot. Bonds4

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

ethyl 2-(1,3-dithian-2-yl)but-3-enoate (PubChem CID 12717552) has the molecular formula C10H16O2S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is ethyl 2-(1,3-dithian-2-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithian-2-yl)but-3-enoate
PubChem CID12717552
Molecular FormulaC10H16O2S2
Molecular Weight232.37 g/mol
Exact Mass232.06
IUPAC Nameethyl 2-(1,3-dithian-2-yl)but-3-enoate
SMILESC=CC(C(=O)OCC)C1SCCCS1
InChIInChI=1S/C10H16O2S2/c1-3-8(9(11)12-4-2)10-13-6-5-7-14-10/h3,8,10H,1,4-7H2,2H3
InChIKeyJHWRJRIAVKIXNW-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithian-2-yl)but-3-enoate?
The IUPAC name of ethyl 2-(1,3-dithian-2-yl)but-3-enoate (CID 12717552) is ethyl 2-(1,3-dithian-2-yl)but-3-enoate.
What is the SMILES notation for ethyl 2-(1,3-dithian-2-yl)but-3-enoate?
The canonical SMILES for ethyl 2-(1,3-dithian-2-yl)but-3-enoate is C=CC(C(=O)OCC)C1SCCCS1.
What is the InChIKey of ethyl 2-(1,3-dithian-2-yl)but-3-enoate?
The InChIKey is JHWRJRIAVKIXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S2/c1-3-8(9(11)12-4-2)10-13-6-5-7-14-10/h3,8,10H,1,4-7H2,2H3.
What are the key properties of ethyl 2-(1,3-dithian-2-yl)but-3-enoate?
ethyl 2-(1,3-dithian-2-yl)but-3-enoate has a molecular weight of 232.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithian-2-yl)but-3-enoate is sourced from PubChem (CID 12717552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).