ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate

C16H22O2S2 — CID 143290624

IUPACethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate
SMILESC=C(S/C(CCCC)=C(\C)C(=O)OCC)c1cccs1
InChIInChI=1S/C16H22O2S2/c1-5-7-9-14(12(3)16(17)18-6-2)20-13(4)15-10-8-11-19-15/h8,10-11H,4-7,9H2,1-3H3/b14-12+
InChIKeyNAXSHWBMVUXYMV-WYMLVPIESA-N
MW310.48 g/mol
LogP5.48
Rot. Bonds8

About ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate

ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate (PubChem CID 143290624) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate
PubChem CID143290624
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Nameethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate
SMILESC=C(S/C(CCCC)=C(\C)C(=O)OCC)c1cccs1
InChIInChI=1S/C16H22O2S2/c1-5-7-9-14(12(3)16(17)18-6-2)20-13(4)15-10-8-11-19-15/h8,10-11H,4-7,9H2,1-3H3/b14-12+
InChIKeyNAXSHWBMVUXYMV-WYMLVPIESA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.48
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-thiophen-2-ylethenyl)hept-2-enoate
CID 11207797
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
2-(1-ethylsulfanylethenyl)thiophene
CID 142318673
lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate
CID 24805542
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl (2R)-2-(hydroxysulfanylamino)-4-thiophen-2-ylpent-4-enoate
CID 143200361
4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
CID 21182205
lithium;bis(trimethylsilyl)azanide;ethyl 2-thiophen-2-ylbut-2-enoate
CID 173369707
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate (CID 143290624) is ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate is C=C(S/C(CCCC)=C(\C)C(=O)OCC)c1cccs1.
What is the InChIKey of ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate?
The InChIKey is NAXSHWBMVUXYMV-WYMLVPIESA-N. The full InChI is InChI=1S/C16H22O2S2/c1-5-7-9-14(12(3)16(17)18-6-2)20-13(4)15-10-8-11-19-15/h8,10-11H,4-7,9H2,1-3H3/b14-12+.
What are the key properties of ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate?
ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate has a molecular weight of 310.48 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(1-thiophen-2-ylethenylsulfanyl)hept-2-enoate is sourced from PubChem (CID 143290624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).