ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate

C9H14O3S — CID 80546112

IUPACethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate
SMILESCCOC(=O)/C=C/CSC1COC1
InChIInChI=1S/C9H14O3S/c1-2-12-9(10)4-3-5-13-8-6-11-7-8/h3-4,8H,2,5-7H2,1H3/b4-3+
InChIKeyFBLPAGYLRVWYBJ-ONEGZZNKSA-N
MW202.27 g/mol
LogP1.24
Rot. Bonds5

About ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate

ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate (PubChem CID 80546112) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate
PubChem CID80546112
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Nameethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate
SMILESCCOC(=O)/C=C/CSC1COC1
InChIInChI=1S/C9H14O3S/c1-2-12-9(10)4-3-5-13-8-6-11-7-8/h3-4,8H,2,5-7H2,1H3/b4-3+
InChIKeyFBLPAGYLRVWYBJ-ONEGZZNKSA-N
XLogP1.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.24
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)-4-propylsulfanylbut-2-enoate
CID 80545640
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-4-(2-hydroxyethylsulfanyl)but-2-enoate
CID 80546333
ethyl 4-(oxan-4-yl)but-2-enoate
CID 68938273
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
1-O-ethyl 4-O-(oxiran-2-ylmethyl) (Z)-but-2-enedioate
CID 6433943
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl (E)-4-(2-methylbutylsulfanyl)but-2-enoate
CID 103749715
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate (CID 80546112) is ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate is CCOC(=O)/C=C/CSC1COC1.
What is the InChIKey of ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate?
The InChIKey is FBLPAGYLRVWYBJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14O3S/c1-2-12-9(10)4-3-5-13-8-6-11-7-8/h3-4,8H,2,5-7H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate?
ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate has a molecular weight of 202.27 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(oxetan-3-ylsulfanyl)but-2-enoate is sourced from PubChem (CID 80546112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).