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

C12H20O3S — CID 58183484

IUPAC(2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1SCCCCOC1(C)C
InChIInChI=1S/C12H20O3S/c1-9(2)10(13)15-11-12(3,4)14-7-5-6-8-16-11/h11H,1,5-8H2,2-4H3
InChIKeyMRMFRDKBHDYEIM-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.75
Rot. Bonds2

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

(2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate (PubChem CID 58183484) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is (2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate
PubChem CID58183484
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name(2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1SCCCCOC1(C)C
InChIInChI=1S/C12H20O3S/c1-9(2)10(13)15-11-12(3,4)14-7-5-6-8-16-11/h11H,1,5-8H2,2-4H3
InChIKeyMRMFRDKBHDYEIM-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.75
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) 2-methylprop-2-enoate?
The IUPAC name of (2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate (CID 58183484) is (2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1SCCCCOC1(C)C.
What is the InChIKey of (2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate?
The InChIKey is MRMFRDKBHDYEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-9(2)10(13)15-11-12(3,4)14-7-5-6-8-16-11/h11H,1,5-8H2,2-4H3.
What are the key properties of (2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate?
(2,2-dimethyl-1,4-oxathiocan-3-yl) 2-methylprop-2-enoate has a molecular weight of 244.36 g/mol, XLogP of 2.75, 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) 2-methylprop-2-enoate is sourced from PubChem (CID 58183484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).