3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate

C10H18O4S — CID 11964308

IUPAC3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)OCCCS
InChIInChI=1S/C10H18O4S/c1-10(2,3)14-9(12)7-8(11)13-5-4-6-15/h15H,4-7H2,1-3H3
InChIKeyPGUFTJMHWCSAFX-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.58
Rot. Bonds5

About 3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate

3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate (PubChem CID 11964308) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate
PubChem CID11964308
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)OCCCS
InChIInChI=1S/C10H18O4S/c1-10(2,3)14-9(12)7-8(11)13-5-4-6-15/h15H,4-7H2,1-3H3
InChIKeyPGUFTJMHWCSAFX-UHFFFAOYSA-N
XLogP1.58
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate (CID 11964308) is 3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate is CC(C)(C)OC(=O)CC(=O)OCCCS.
What is the InChIKey of 3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate?
The InChIKey is PGUFTJMHWCSAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-10(2,3)14-9(12)7-8(11)13-5-4-6-15/h15H,4-7H2,1-3H3.
What are the key properties of 3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate?
3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate has a molecular weight of 234.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-(3-sulfanylpropyl) propanedioate is sourced from PubChem (CID 11964308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).