(1,1-Dioxothian-3-yl) cyclopentanecarboxylate

C11H18O4S — CID 72102997

IUPAC(1,1-dioxothian-3-yl) cyclopentanecarboxylate
SMILESC1CCC(C1)C(=O)OC2CCCS(=O)(=O)C2
InChIInChI=1S/C11H18O4S/c12-11(9-4-1-2-5-9)15-10-6-3-7-16(13,14)8-10/h9-10H,1-8H2
InChIKeyPNSVNDMAGCJOIA-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.60
Rot. Bonds3

About (1,1-Dioxothian-3-yl) cyclopentanecarboxylate

(1,1-Dioxothian-3-yl) cyclopentanecarboxylate (PubChem CID 72102997) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is (1,1-dioxothian-3-yl) cyclopentanecarboxylate.

Molecular Properties

Compound Name(1,1-Dioxothian-3-yl) cyclopentanecarboxylate
PubChem CID72102997
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name(1,1-dioxothian-3-yl) cyclopentanecarboxylate
SMILESC1CCC(C1)C(=O)OC2CCCS(=O)(=O)C2
InChIInChI=1S/C11H18O4S/c12-11(9-4-1-2-5-9)15-10-6-3-7-16(13,14)8-10/h9-10H,1-8H2
InChIKeyPNSVNDMAGCJOIA-UHFFFAOYSA-N
XLogP1.60
TPSA68.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity349

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1-Dioxothian-3-yl) cyclopentanecarboxylate?
The IUPAC name of (1,1-Dioxothian-3-yl) cyclopentanecarboxylate (CID 72102997) is (1,1-dioxothian-3-yl) cyclopentanecarboxylate.
What is the SMILES notation for (1,1-Dioxothian-3-yl) cyclopentanecarboxylate?
The canonical SMILES for (1,1-Dioxothian-3-yl) cyclopentanecarboxylate is C1CCC(C1)C(=O)OC2CCCS(=O)(=O)C2.
What is the InChIKey of (1,1-Dioxothian-3-yl) cyclopentanecarboxylate?
The InChIKey is PNSVNDMAGCJOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c12-11(9-4-1-2-5-9)15-10-6-3-7-16(13,14)8-10/h9-10H,1-8H2.
What are the key properties of (1,1-Dioxothian-3-yl) cyclopentanecarboxylate?
(1,1-Dioxothian-3-yl) cyclopentanecarboxylate has a molecular weight of 246.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-Dioxothian-3-yl) cyclopentanecarboxylate is sourced from PubChem (CID 72102997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).