1,4-oxathiocan-3-yl 2-methylprop-2-enoate

C10H16O3S — CID 58183512

IUPAC1,4-oxathiocan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COCCCCS1
InChIInChI=1S/C10H16O3S/c1-8(2)10(11)13-9-7-12-5-3-4-6-14-9/h9H,1,3-7H2,2H3
InChIKeyQDORFJYAKSZFMG-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.98
Rot. Bonds2

About 1,4-oxathiocan-3-yl 2-methylprop-2-enoate

1,4-oxathiocan-3-yl 2-methylprop-2-enoate (PubChem CID 58183512) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 1,4-oxathiocan-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,4-oxathiocan-3-yl 2-methylprop-2-enoate
PubChem CID58183512
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name1,4-oxathiocan-3-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1COCCCCS1
InChIInChI=1S/C10H16O3S/c1-8(2)10(11)13-9-7-12-5-3-4-6-14-9/h9H,1,3-7H2,2H3
InChIKeyQDORFJYAKSZFMG-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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 1,4-oxathiocan-3-yl 2-methylprop-2-enoate?
The IUPAC name of 1,4-oxathiocan-3-yl 2-methylprop-2-enoate (CID 58183512) is 1,4-oxathiocan-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1,4-oxathiocan-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 1,4-oxathiocan-3-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC1COCCCCS1.
What is the InChIKey of 1,4-oxathiocan-3-yl 2-methylprop-2-enoate?
The InChIKey is QDORFJYAKSZFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-8(2)10(11)13-9-7-12-5-3-4-6-14-9/h9H,1,3-7H2,2H3.
What are the key properties of 1,4-oxathiocan-3-yl 2-methylprop-2-enoate?
1,4-oxathiocan-3-yl 2-methylprop-2-enoate has a molecular weight of 216.30 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathiocan-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 58183512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).