ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate

C16H20O2S2 — CID 134937342

IUPACethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CC1SCCCS1
InChIInChI=1S/C16H20O2S2/c1-2-18-16(17)14(11-13-7-4-3-5-8-13)12-15-19-9-6-10-20-15/h3-5,7-8,11,15H,2,6,9-10,12H2,1H3/b14-11+
InChIKeyMIAWDZPBHTZVDQ-SDNWHVSQSA-N
MW308.47 g/mol
LogP4.22
Rot. Bonds5

About ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate

ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate (PubChem CID 134937342) has the molecular formula C16H20O2S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate
PubChem CID134937342
Molecular FormulaC16H20O2S2
Molecular Weight308.47 g/mol
Exact Mass308.09
IUPAC Nameethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CC1SCCCS1
InChIInChI=1S/C16H20O2S2/c1-2-18-16(17)14(11-13-7-4-3-5-8-13)12-15-19-9-6-10-20-15/h3-5,7-8,11,15H,2,6,9-10,12H2,1H3/b14-11+
InChIKeyMIAWDZPBHTZVDQ-SDNWHVSQSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.22
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 (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate (CID 134937342) is ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate is CCOC(=O)/C(=C/c1ccccc1)CC1SCCCS1.
What is the InChIKey of ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate?
The InChIKey is MIAWDZPBHTZVDQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H20O2S2/c1-2-18-16(17)14(11-13-7-4-3-5-8-13)12-15-19-9-6-10-20-15/h3-5,7-8,11,15H,2,6,9-10,12H2,1H3/b14-11+.
What are the key properties of ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate?
ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate has a molecular weight of 308.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(1,3-dithian-2-ylmethyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 134937342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).