ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate

C9H14O2S2 — CID 73427313

IUPACethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1SCCCS1
InChIInChI=1S/C9H14O2S2/c1-2-11-8(10)4-5-9-12-6-3-7-13-9/h4-5,9H,2-3,6-7H2,1H3/b5-4+
InChIKeyIXVZJURLEZZPFH-SNAWJCMRSA-N
MW218.34 g/mol
LogP2.30
Rot. Bonds3

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

ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate (PubChem CID 73427313) has the molecular formula C9H14O2S2 and a molecular weight of 218.34 g/mol. Its IUPAC name is ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
PubChem CID73427313
Molecular FormulaC9H14O2S2
Molecular Weight218.34 g/mol
Exact Mass218.04
IUPAC Nameethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1SCCCS1
InChIInChI=1S/C9H14O2S2/c1-2-11-8(10)4-5-9-12-6-3-7-13-9/h4-5,9H,2-3,6-7H2,1H3/b5-4+
InChIKeyIXVZJURLEZZPFH-SNAWJCMRSA-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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Related Compounds

ethyl (E)-3-(1,3-dithiolan-2-yl)prop-2-enoate
CID 73427396
ethyl (E)-4-ethylsulfanyl-4-oxobut-2-enoate
CID 13198664
ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate
CID 14908349
Ethyl 3-(butylsulfanyl)but-2-enoate
CID 71366003
butyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate
CID 134854964
Diethyl (z)-2-(2,3-dihydro-1,4-thiaselenin-2-ylsulfanyl)but-2-enedioate
CID 154733116
ethyl (E)-4-ethoxycarbothioylsulfanylbut-2-enoate
CID 13402520
(E)-Ethyl 4,4-bis(ethylthio)-2-methylbut-2-enoate
CID 5370420
ethyl (Z)-4-ethylsulfanyl-4-oxobut-2-enoate
CID 13198665
ethyl (E)-4-(1,3-dithian-2-yl)-4-methylpent-2-enoate
CID 15077106
1,3-Dithian-2-ylmethyl prop-2-enoate
CID 20591128
Ethyl 3-(1,3-dithian-2-yl)-2-methylprop-2-enoate
CID 54004383

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate (CID 73427313) is ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate is CCOC(=O)/C=C/C1SCCCS1.
What is the InChIKey of ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate?
The InChIKey is IXVZJURLEZZPFH-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O2S2/c1-2-11-8(10)4-5-9-12-6-3-7-13-9/h4-5,9H,2-3,6-7H2,1H3/b5-4+.
What are the key properties of ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate?
ethyl (E)-3-(1,3-dithian-2-yl)prop-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 ethyl (E)-3-(1,3-dithian-2-yl)prop-2-enoate is sourced from PubChem (CID 73427313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).