2-sulfanylethyl 2-methylpent-2-enoate

C8H14O2S — CID 57066162

IUPAC2-sulfanylethyl 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OCCS
InChIInChI=1S/C8H14O2S/c1-3-4-7(2)8(9)10-5-6-11/h4,11H,3,5-6H2,1-2H3
InChIKeyAEXFKBBSPHPDCS-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.82
Rot. Bonds4

About 2-sulfanylethyl 2-methylpent-2-enoate

2-sulfanylethyl 2-methylpent-2-enoate (PubChem CID 57066162) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-sulfanylethyl 2-methylpent-2-enoate.

Molecular Properties

Compound Name2-sulfanylethyl 2-methylpent-2-enoate
PubChem CID57066162
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-sulfanylethyl 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OCCS
InChIInChI=1S/C8H14O2S/c1-3-4-7(2)8(9)10-5-6-11/h4,11H,3,5-6H2,1-2H3
InChIKeyAEXFKBBSPHPDCS-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 2-methylpent-2-enoate?
The IUPAC name of 2-sulfanylethyl 2-methylpent-2-enoate (CID 57066162) is 2-sulfanylethyl 2-methylpent-2-enoate.
What is the SMILES notation for 2-sulfanylethyl 2-methylpent-2-enoate?
The canonical SMILES for 2-sulfanylethyl 2-methylpent-2-enoate is CCC=C(C)C(=O)OCCS.
What is the InChIKey of 2-sulfanylethyl 2-methylpent-2-enoate?
The InChIKey is AEXFKBBSPHPDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-4-7(2)8(9)10-5-6-11/h4,11H,3,5-6H2,1-2H3.
What are the key properties of 2-sulfanylethyl 2-methylpent-2-enoate?
2-sulfanylethyl 2-methylpent-2-enoate has a molecular weight of 174.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 2-methylpent-2-enoate is sourced from PubChem (CID 57066162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).