3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium

C13H23O4S+ — CID 163885326

IUPAC3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium
SMILESC=C(C)C(=O)OCCC[SH+]COC1CCCCO1
InChIInChI=1S/C13H22O4S/c1-11(2)13(14)16-8-5-9-18-10-17-12-6-3-4-7-15-12/h12H,1,3-10H2,2H3/p+1
InChIKeyPWVPRNLGUARMQK-UHFFFAOYSA-O
MW275.39 g/mol
LogP1.81
Rot. Bonds8

About 3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium

3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium (PubChem CID 163885326) has the molecular formula C13H23O4S+ and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium
PubChem CID163885326
Molecular FormulaC13H23O4S+
Molecular Weight275.39 g/mol
Exact Mass275.13
IUPAC Name3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium
SMILESC=C(C)C(=O)OCCC[SH+]COC1CCCCO1
InChIInChI=1S/C13H22O4S/c1-11(2)13(14)16-8-5-9-18-10-17-12-6-3-4-7-15-12/h12H,1,3-10H2,2H3/p+1
InChIKeyPWVPRNLGUARMQK-UHFFFAOYSA-O
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium (CID 163885326) is 3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium is C=C(C)C(=O)OCCC[SH+]COC1CCCCO1.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium?
The InChIKey is PWVPRNLGUARMQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H22O4S/c1-11(2)13(14)16-8-5-9-18-10-17-12-6-3-4-7-15-12/h12H,1,3-10H2,2H3/p+1.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium?
3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium has a molecular weight of 275.39 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)propyl-(oxan-2-yloxymethyl)sulfanium is sourced from PubChem (CID 163885326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).