2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid

C12H21BO6S — CID 134903459

IUPAC2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid
SMILESCC1CC(C)(C)OB(CCSC(CC(=O)O)C(=O)O)O1
InChIInChI=1S/C12H21BO6S/c1-8-7-12(2,3)19-13(18-8)4-5-20-9(11(16)17)6-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNVXDENBMSULWNY-UHFFFAOYSA-N
MW304.17 g/mol
LogP1.74
Rot. Bonds7

About 2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid

2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid (PubChem CID 134903459) has the molecular formula C12H21BO6S and a molecular weight of 304.17 g/mol. Its IUPAC name is 2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid
PubChem CID134903459
Molecular FormulaC12H21BO6S
Molecular Weight304.17 g/mol
Exact Mass304.12
IUPAC Name2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid
SMILESCC1CC(C)(C)OB(CCSC(CC(=O)O)C(=O)O)O1
InChIInChI=1S/C12H21BO6S/c1-8-7-12(2,3)19-13(18-8)4-5-20-9(11(16)17)6-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyNVXDENBMSULWNY-UHFFFAOYSA-N
XLogP1.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid?
The IUPAC name of 2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid (CID 134903459) is 2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid.
What is the SMILES notation for 2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid?
The canonical SMILES for 2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid is CC1CC(C)(C)OB(CCSC(CC(=O)O)C(=O)O)O1.
What is the InChIKey of 2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid?
The InChIKey is NVXDENBMSULWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BO6S/c1-8-7-12(2,3)19-13(18-8)4-5-20-9(11(16)17)6-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid?
2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid has a molecular weight of 304.17 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)ethylsulfanyl]butanedioic acid is sourced from PubChem (CID 134903459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).