bis(oxathiolan-4-yl) propanedioate

C9H12O6S2 — CID 139555911

IUPACbis(oxathiolan-4-yl) propanedioate
SMILESO=C(CC(=O)OC1COSC1)OC1COSC1
InChIInChI=1S/C9H12O6S2/c10-8(14-6-2-12-16-4-6)1-9(11)15-7-3-13-17-5-7/h6-7H,1-5H2
InChIKeyCSYBRWMEVBINQG-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.56
Rot. Bonds4

About bis(oxathiolan-4-yl) propanedioate

bis(oxathiolan-4-yl) propanedioate (PubChem CID 139555911) has the molecular formula C9H12O6S2 and a molecular weight of 280.32 g/mol. Its IUPAC name is bis(oxathiolan-4-yl) propanedioate.

Molecular Properties

Compound Namebis(oxathiolan-4-yl) propanedioate
PubChem CID139555911
Molecular FormulaC9H12O6S2
Molecular Weight280.32 g/mol
Exact Mass280.01
IUPAC Namebis(oxathiolan-4-yl) propanedioate
SMILESO=C(CC(=O)OC1COSC1)OC1COSC1
InChIInChI=1S/C9H12O6S2/c10-8(14-6-2-12-16-4-6)1-9(11)15-7-3-13-17-5-7/h6-7H,1-5H2
InChIKeyCSYBRWMEVBINQG-UHFFFAOYSA-N
XLogP0.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

oxathiolan-4-yl butanoate
CID 139556489
3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate
CID 141453669
bis(1,4-dioxan-2-yl) propanedioate
CID 66931654
1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate
CID 141453632
bis(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) propanedioate
CID 20576509
bis[3,5-bis(3-hydroxypentan-3-yl)cyclohexyl] propanedioate
CID 164949815
4-cyclohexyloxy-2,4-dioxobutanoate
CID 164746321
thiolan-3-yl 2-hydroxyacetate
CID 131081723
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate
CID 163506972
oxetan-3-yl pentanoate
CID 54206985
[4-(2-chloroacetyl)oxycyclohexyl] 2-chloroacetate
CID 11587091
oxetan-3-yl 2-(2-methoxyethylamino)acetate
CID 102606673

Frequently Asked Questions

What is the IUPAC name of bis(oxathiolan-4-yl) propanedioate?
The IUPAC name of bis(oxathiolan-4-yl) propanedioate (CID 139555911) is bis(oxathiolan-4-yl) propanedioate.
What is the SMILES notation for bis(oxathiolan-4-yl) propanedioate?
The canonical SMILES for bis(oxathiolan-4-yl) propanedioate is O=C(CC(=O)OC1COSC1)OC1COSC1.
What is the InChIKey of bis(oxathiolan-4-yl) propanedioate?
The InChIKey is CSYBRWMEVBINQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S2/c10-8(14-6-2-12-16-4-6)1-9(11)15-7-3-13-17-5-7/h6-7H,1-5H2.
What are the key properties of bis(oxathiolan-4-yl) propanedioate?
bis(oxathiolan-4-yl) propanedioate has a molecular weight of 280.32 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxathiolan-4-yl) propanedioate is sourced from PubChem (CID 139555911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).