ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate

C12H20O2S2 — CID 14908349

IUPACethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate
SMILESCCOC(=O)/C=C/CCCC1SCCCS1
InChIInChI=1S/C12H20O2S2/c1-2-14-11(13)7-4-3-5-8-12-15-9-6-10-16-12/h4,7,12H,2-3,5-6,8-10H2,1H3/b7-4+
InChIKeyWDDPRHWJAWXTBM-QPJJXVBHSA-N
MW260.42 g/mol
LogP3.47
Rot. Bonds6

About ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate

ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate (PubChem CID 14908349) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate
PubChem CID14908349
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Nameethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate
SMILESCCOC(=O)/C=C/CCCC1SCCCS1
InChIInChI=1S/C12H20O2S2/c1-2-14-11(13)7-4-3-5-8-12-15-9-6-10-16-12/h4,7,12H,2-3,5-6,8-10H2,1H3/b7-4+
InChIKeyWDDPRHWJAWXTBM-QPJJXVBHSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-7-aminohept-2-enoate
CID 55267330
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-6-(3-oxocyclohexyl)hex-2-enoate
CID 15851145
[(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate
CID 10912730
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
ethyl 8-bromooct-2-enoate
CID 71343467
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
ethyl (E)-6-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]hex-2-enoate
CID 102185236
ethyl (E)-7-hydroxyoct-2-enoate
CID 5368922
1-O-ethyl 7-O-methyl (E)-hept-2-enedioate
CID 140620855
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate?
The IUPAC name of ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate (CID 14908349) is ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate?
The canonical SMILES for ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate is CCOC(=O)/C=C/CCCC1SCCCS1.
What is the InChIKey of ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate?
The InChIKey is WDDPRHWJAWXTBM-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-2-14-11(13)7-4-3-5-8-12-15-9-6-10-16-12/h4,7,12H,2-3,5-6,8-10H2,1H3/b7-4+.
What are the key properties of ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate?
ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate has a molecular weight of 260.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate is sourced from PubChem (CID 14908349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).