ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate

C11H20O2S — CID 103749715

IUPACethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate
SMILESCCOC(=O)/C=C/CSCC(C)CC
InChIInChI=1S/C11H20O2S/c1-4-10(3)9-14-8-6-7-11(12)13-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyKQNYMZHAARKRFK-VOTSOKGWSA-N
MW216.35 g/mol
LogP2.88
Rot. Bonds7

About ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate

ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate (PubChem CID 103749715) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate
PubChem CID103749715
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nameethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate
SMILESCCOC(=O)/C=C/CSCC(C)CC
InChIInChI=1S/C11H20O2S/c1-4-10(3)9-14-8-6-7-11(12)13-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyKQNYMZHAARKRFK-VOTSOKGWSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-propylsulfanylbut-2-enoate
CID 80545640
ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate
CID 80546333
ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl (2Z,6R,8E,10E)-6-methyldodeca-2,8,10-trienoate
CID 10514001
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate
CID 80546112
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851687

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate (CID 103749715) is ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate is CCOC(=O)/C=C/CSCC(C)CC.
What is the InChIKey of ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate?
The InChIKey is KQNYMZHAARKRFK-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H20O2S/c1-4-10(3)9-14-8-6-7-11(12)13-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate?
ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate has a molecular weight of 216.35 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate is sourced from PubChem (CID 103749715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).