(3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide

C12H23BO4S — CID 174104234

IUPAC(3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide
SMILESCC[C@@]12CS(=O)(=O)C[C@]1(CC)OB(C(C)(C)C)O2
InChIInChI=1S/C12H23BO4S/c1-6-11-8-18(14,15)9-12(11,7-2)17-13(16-11)10(3,4)5/h6-9H2,1-5H3/t11-,12+
InChIKeyIQAUWUIPNXVQDS-TXEJJXNPSA-N
MW274.19 g/mol
LogP2.05
Rot. Bonds2

About (3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide

(3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide (PubChem CID 174104234) has the molecular formula C12H23BO4S and a molecular weight of 274.19 g/mol. Its IUPAC name is (3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide.

Molecular Properties

Compound Name(3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide
PubChem CID174104234
Molecular FormulaC12H23BO4S
Molecular Weight274.19 g/mol
Exact Mass274.14
IUPAC Name(3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide
SMILESCC[C@@]12CS(=O)(=O)C[C@]1(CC)OB(C(C)(C)C)O2
InChIInChI=1S/C12H23BO4S/c1-6-11-8-18(14,15)9-12(11,7-2)17-13(16-11)10(3,4)5/h6-9H2,1-5H3/t11-,12+
InChIKeyIQAUWUIPNXVQDS-TXEJJXNPSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide?
The IUPAC name of (3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide (CID 174104234) is (3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide.
What is the SMILES notation for (3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide?
The canonical SMILES for (3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide is CC[C@@]12CS(=O)(=O)C[C@]1(CC)OB(C(C)(C)C)O2.
What is the InChIKey of (3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide?
The InChIKey is IQAUWUIPNXVQDS-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H23BO4S/c1-6-11-8-18(14,15)9-12(11,7-2)17-13(16-11)10(3,4)5/h6-9H2,1-5H3/t11-,12+.
What are the key properties of (3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide?
(3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide has a molecular weight of 274.19 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-tert-butyl-3a,6a-diethyl-4,6-dihydrothieno[3,4-d][1,3,2]dioxaborole 5,5-dioxide is sourced from PubChem (CID 174104234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).