ditert-butyl 2-(1,3-dithian-2-yl)propanedioate

C15H26O4S2 — CID 134936488

IUPACditert-butyl 2-(1,3-dithian-2-yl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C1SCCCS1
InChIInChI=1S/C15H26O4S2/c1-14(2,3)18-11(16)10(12(17)19-15(4,5)6)13-20-8-7-9-21-13/h10,13H,7-9H2,1-6H3
InChIKeyMNURILISRMKIGA-UHFFFAOYSA-N
MW334.50 g/mol
LogP3.48
Rot. Bonds3

About ditert-butyl 2-(1,3-dithian-2-yl)propanedioate

ditert-butyl 2-(1,3-dithian-2-yl)propanedioate (PubChem CID 134936488) has the molecular formula C15H26O4S2 and a molecular weight of 334.50 g/mol. Its IUPAC name is ditert-butyl 2-(1,3-dithian-2-yl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(1,3-dithian-2-yl)propanedioate
PubChem CID134936488
Molecular FormulaC15H26O4S2
Molecular Weight334.50 g/mol
Exact Mass334.13
IUPAC Nameditert-butyl 2-(1,3-dithian-2-yl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C1SCCCS1
InChIInChI=1S/C15H26O4S2/c1-14(2,3)18-11(16)10(12(17)19-15(4,5)6)13-20-8-7-9-21-13/h10,13H,7-9H2,1-6H3
InChIKeyMNURILISRMKIGA-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(1,3-dithian-2-yl)propanedioate?
The IUPAC name of ditert-butyl 2-(1,3-dithian-2-yl)propanedioate (CID 134936488) is ditert-butyl 2-(1,3-dithian-2-yl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(1,3-dithian-2-yl)propanedioate?
The canonical SMILES for ditert-butyl 2-(1,3-dithian-2-yl)propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C1SCCCS1.
What is the InChIKey of ditert-butyl 2-(1,3-dithian-2-yl)propanedioate?
The InChIKey is MNURILISRMKIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4S2/c1-14(2,3)18-11(16)10(12(17)19-15(4,5)6)13-20-8-7-9-21-13/h10,13H,7-9H2,1-6H3.
What are the key properties of ditert-butyl 2-(1,3-dithian-2-yl)propanedioate?
ditert-butyl 2-(1,3-dithian-2-yl)propanedioate has a molecular weight of 334.50 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(1,3-dithian-2-yl)propanedioate is sourced from PubChem (CID 134936488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).