dipropan-2-yl thiolane-2,5-dicarboxylate

C12H20O4S — CID 14993187

IUPACdipropan-2-yl thiolane-2,5-dicarboxylate
SMILESCC(C)OC(=O)C1CCC(C(=O)OC(C)C)S1
InChIInChI=1S/C12H20O4S/c1-7(2)15-11(13)9-5-6-10(17-9)12(14)16-8(3)4/h7-10H,5-6H2,1-4H3
InChIKeyZRZFZZUILPMRDH-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.15
Rot. Bonds4

About dipropan-2-yl thiolane-2,5-dicarboxylate

dipropan-2-yl thiolane-2,5-dicarboxylate (PubChem CID 14993187) has the molecular formula C12H20O4S and a molecular weight of 260.36 g/mol. Its IUPAC name is dipropan-2-yl thiolane-2,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl thiolane-2,5-dicarboxylate
PubChem CID14993187
Molecular FormulaC12H20O4S
Molecular Weight260.36 g/mol
Exact Mass260.11
IUPAC Namedipropan-2-yl thiolane-2,5-dicarboxylate
SMILESCC(C)OC(=O)C1CCC(C(=O)OC(C)C)S1
InChIInChI=1S/C12H20O4S/c1-7(2)15-11(13)9-5-6-10(17-9)12(14)16-8(3)4/h7-10H,5-6H2,1-4H3
InChIKeyZRZFZZUILPMRDH-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl thiolane-2,5-dicarboxylate?
The IUPAC name of dipropan-2-yl thiolane-2,5-dicarboxylate (CID 14993187) is dipropan-2-yl thiolane-2,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl thiolane-2,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl thiolane-2,5-dicarboxylate is CC(C)OC(=O)C1CCC(C(=O)OC(C)C)S1.
What is the InChIKey of dipropan-2-yl thiolane-2,5-dicarboxylate?
The InChIKey is ZRZFZZUILPMRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-7(2)15-11(13)9-5-6-10(17-9)12(14)16-8(3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of dipropan-2-yl thiolane-2,5-dicarboxylate?
dipropan-2-yl thiolane-2,5-dicarboxylate has a molecular weight of 260.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl thiolane-2,5-dicarboxylate is sourced from PubChem (CID 14993187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).