2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate

C9H16O3S — CID 89112339

IUPAC2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCCS
InChIInChI=1S/C9H16O3S/c1-8(2)9(10)12-6-5-11-4-3-7-13/h13H,1,3-7H2,2H3
InChIKeyWKXRCZQBNVJHPH-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.44
Rot. Bonds7

About 2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate

2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate (PubChem CID 89112339) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate
PubChem CID89112339
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCCS
InChIInChI=1S/C9H16O3S/c1-8(2)9(10)12-6-5-11-4-3-7-13/h13H,1,3-7H2,2H3
InChIKeyWKXRCZQBNVJHPH-UHFFFAOYSA-N
XLogP1.44
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-sulfanylpropyl 2-methylprop-2-enoate
CID 10034892
sulfane;3-sulfanylpropyl 2-methylprop-2-enoate
CID 175403752
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22247396
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
2-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026
2-(3-sulfanylpropoxy)ethyl acetate
CID 171581130
bis(2-methylprop-2-enoic acid);2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158009828
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22918033

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate (CID 89112339) is 2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCCS.
What is the InChIKey of 2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate?
The InChIKey is WKXRCZQBNVJHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-8(2)9(10)12-6-5-11-4-3-7-13/h13H,1,3-7H2,2H3.
What are the key properties of 2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate?
2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate has a molecular weight of 204.29 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89112339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).