(2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate

C11H18O3S — CID 58183600

IUPAC(2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1SCCCCOC1(C)C
InChIInChI=1S/C11H18O3S/c1-4-9(12)14-10-11(2,3)13-7-5-6-8-15-10/h4,10H,1,5-8H2,2-3H3
InChIKeyPPYVPKNOHXHFMF-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.36
Rot. Bonds2

About (2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate

(2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate (PubChem CID 58183600) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is (2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate
PubChem CID58183600
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name(2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1SCCCCOC1(C)C
InChIInChI=1S/C11H18O3S/c1-4-9(12)14-10-11(2,3)13-7-5-6-8-15-10/h4,10H,1,5-8H2,2-3H3
InChIKeyPPYVPKNOHXHFMF-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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 (2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate?
The IUPAC name of (2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate (CID 58183600) is (2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate.
What is the SMILES notation for (2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate?
The canonical SMILES for (2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate is C=CC(=O)OC1SCCCCOC1(C)C.
What is the InChIKey of (2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate?
The InChIKey is PPYVPKNOHXHFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-4-9(12)14-10-11(2,3)13-7-5-6-8-15-10/h4,10H,1,5-8H2,2-3H3.
What are the key properties of (2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate?
(2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate has a molecular weight of 230.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,4-oxathiocan-3-yl) prop-2-enoate is sourced from PubChem (CID 58183600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).