3-methylsulfanylpropyl (E)-2-methylbut-2-enoate

C9H16O2S — CID 91699135

IUPAC3-methylsulfanylpropyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCSC
InChIInChI=1S/C9H16O2S/c1-4-8(2)9(10)11-6-5-7-12-3/h4H,5-7H2,1-3H3/b8-4+
InChIKeyVAVIFSWGBNULIX-XBXARRHUSA-N
MW188.29 g/mol
LogP2.25
Rot. Bonds5

About 3-methylsulfanylpropyl (E)-2-methylbut-2-enoate

3-methylsulfanylpropyl (E)-2-methylbut-2-enoate (PubChem CID 91699135) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 3-methylsulfanylpropyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name3-methylsulfanylpropyl (E)-2-methylbut-2-enoate
PubChem CID91699135
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name3-methylsulfanylpropyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCSC
InChIInChI=1S/C9H16O2S/c1-4-8(2)9(10)11-6-5-7-12-3/h4H,5-7H2,1-3H3/b8-4+
InChIKeyVAVIFSWGBNULIX-XBXARRHUSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl (E)-2-methylbut-2-enoate?
The IUPAC name of 3-methylsulfanylpropyl (E)-2-methylbut-2-enoate (CID 91699135) is 3-methylsulfanylpropyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 3-methylsulfanylpropyl (E)-2-methylbut-2-enoate?
The canonical SMILES for 3-methylsulfanylpropyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCCSC.
What is the InChIKey of 3-methylsulfanylpropyl (E)-2-methylbut-2-enoate?
The InChIKey is VAVIFSWGBNULIX-XBXARRHUSA-N. The full InChI is InChI=1S/C9H16O2S/c1-4-8(2)9(10)11-6-5-7-12-3/h4H,5-7H2,1-3H3/b8-4+.
What are the key properties of 3-methylsulfanylpropyl (E)-2-methylbut-2-enoate?
3-methylsulfanylpropyl (E)-2-methylbut-2-enoate has a molecular weight of 188.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91699135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).