(3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate

C11H18O3S — CID 58183517

IUPAC(3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)COCCCCS1
InChIInChI=1S/C11H18O3S/c1-9(2)10(12)14-11(3)8-13-6-4-5-7-15-11/h1,4-8H2,2-3H3
InChIKeyJMHZOTIBVBSITR-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.37
Rot. Bonds2

About (3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate

(3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate (PubChem CID 58183517) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is (3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate
PubChem CID58183517
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name(3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)COCCCCS1
InChIInChI=1S/C11H18O3S/c1-9(2)10(12)14-11(3)8-13-6-4-5-7-15-11/h1,4-8H2,2-3H3
InChIKeyJMHZOTIBVBSITR-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate (CID 58183517) is (3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)COCCCCS1.
What is the InChIKey of (3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate?
The InChIKey is JMHZOTIBVBSITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-9(2)10(12)14-11(3)8-13-6-4-5-7-15-11/h1,4-8H2,2-3H3.
What are the key properties of (3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate?
(3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate has a molecular weight of 230.33 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 58183517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).