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

C10H16O3S — CID 58183507

IUPAC(8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1COC(C)CCCS1
InChIInChI=1S/C10H16O3S/c1-3-9(11)13-10-7-12-8(2)5-4-6-14-10/h3,8,10H,1,4-7H2,2H3
InChIKeyAGGZCOHSKZIDGJ-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.97
Rot. Bonds2

About (8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate

(8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate (PubChem CID 58183507) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is (8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate
PubChem CID58183507
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name(8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC1COC(C)CCCS1
InChIInChI=1S/C10H16O3S/c1-3-9(11)13-10-7-12-8(2)5-4-6-14-10/h3,8,10H,1,4-7H2,2H3
InChIKeyAGGZCOHSKZIDGJ-UHFFFAOYSA-N
XLogP1.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.97
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 (8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate?
The IUPAC name of (8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate (CID 58183507) is (8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate.
What is the SMILES notation for (8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate?
The canonical SMILES for (8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate is C=CC(=O)OC1COC(C)CCCS1.
What is the InChIKey of (8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate?
The InChIKey is AGGZCOHSKZIDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-3-9(11)13-10-7-12-8(2)5-4-6-14-10/h3,8,10H,1,4-7H2,2H3.
What are the key properties of (8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate?
(8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate has a molecular weight of 216.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-1,4-oxathiocan-3-yl) prop-2-enoate is sourced from PubChem (CID 58183507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).