2-methylsulfanylethyl 2-methylprop-2-enoate

C7H12O2S — CID 3532725

IUPAC2-methylsulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSC
InChIInChI=1S/C7H12O2S/c1-6(2)7(8)9-4-5-10-3/h1,4-5H2,2-3H3
InChIKeyMLGMNVSTCSILMV-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.47
Rot. Bonds4

About 2-methylsulfanylethyl 2-methylprop-2-enoate

2-methylsulfanylethyl 2-methylprop-2-enoate (PubChem CID 3532725) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2-methylprop-2-enoate
PubChem CID3532725
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2-methylsulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSC
InChIInChI=1S/C7H12O2S/c1-6(2)7(8)9-4-5-10-3/h1,4-5H2,2-3H3
InChIKeyMLGMNVSTCSILMV-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': '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 2-methylsulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-methylsulfanylethyl 2-methylprop-2-enoate (CID 3532725) is 2-methylsulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-methylsulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-methylsulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSC.
What is the InChIKey of 2-methylsulfanylethyl 2-methylprop-2-enoate?
The InChIKey is MLGMNVSTCSILMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(2)7(8)9-4-5-10-3/h1,4-5H2,2-3H3.
What are the key properties of 2-methylsulfanylethyl 2-methylprop-2-enoate?
2-methylsulfanylethyl 2-methylprop-2-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 2-methylsulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 3532725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).