ethyl 2-methylsulfanylbut-3-enoate

C7H12O2S — CID 10583096

IUPACethyl 2-methylsulfanylbut-3-enoate
SMILESC=CC(SC)C(=O)OCC
InChIInChI=1S/C7H12O2S/c1-4-6(10-3)7(8)9-5-2/h4,6H,1,5H2,2-3H3
InChIKeyXQVUBTXYPZRLTB-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.47
Rot. Bonds4

About ethyl 2-methylsulfanylbut-3-enoate

ethyl 2-methylsulfanylbut-3-enoate (PubChem CID 10583096) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is ethyl 2-methylsulfanylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-methylsulfanylbut-3-enoate
PubChem CID10583096
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Nameethyl 2-methylsulfanylbut-3-enoate
SMILESC=CC(SC)C(=O)OCC
InChIInChI=1S/C7H12O2S/c1-4-6(10-3)7(8)9-5-2/h4,6H,1,5H2,2-3H3
InChIKeyXQVUBTXYPZRLTB-UHFFFAOYSA-N
XLogP1.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanylbut-3-enoate?
The IUPAC name of ethyl 2-methylsulfanylbut-3-enoate (CID 10583096) is ethyl 2-methylsulfanylbut-3-enoate.
What is the SMILES notation for ethyl 2-methylsulfanylbut-3-enoate?
The canonical SMILES for ethyl 2-methylsulfanylbut-3-enoate is C=CC(SC)C(=O)OCC.
What is the InChIKey of ethyl 2-methylsulfanylbut-3-enoate?
The InChIKey is XQVUBTXYPZRLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-4-6(10-3)7(8)9-5-2/h4,6H,1,5H2,2-3H3.
What are the key properties of ethyl 2-methylsulfanylbut-3-enoate?
ethyl 2-methylsulfanylbut-3-enoate has a molecular weight of 160.24 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanylbut-3-enoate is sourced from PubChem (CID 10583096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).