(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane

C11H18BNOS — CID 91084331

IUPAC(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane
SMILESCB1OC(CN)c2ccccc21.CSC
InChIInChI=1S/C9H12BNO.C2H6S/c1-10-8-5-3-2-4-7(8)9(6-11)12-10;1-3-2/h2-5,9H,6,11H2,1H3;1-2H3
InChIKeyKHOXCBQDTZEPOG-UHFFFAOYSA-N
MW223.15 g/mol
LogP1.52
Rot. Bonds1

About (1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane

(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane (PubChem CID 91084331) has the molecular formula C11H18BNOS and a molecular weight of 223.15 g/mol. Its IUPAC name is (1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane.

Molecular Properties

Compound Name(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane
PubChem CID91084331
Molecular FormulaC11H18BNOS
Molecular Weight223.15 g/mol
Exact Mass223.12
IUPAC Name(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane
SMILESCB1OC(CN)c2ccccc21.CSC
InChIInChI=1S/C9H12BNO.C2H6S/c1-10-8-5-3-2-4-7(8)9(6-11)12-10;1-3-2/h2-5,9H,6,11H2,1H3;1-2H3
InChIKeyKHOXCBQDTZEPOG-UHFFFAOYSA-N
XLogP1.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane?
The IUPAC name of (1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane (CID 91084331) is (1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane.
What is the SMILES notation for (1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane?
The canonical SMILES for (1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane is CB1OC(CN)c2ccccc21.CSC.
What is the InChIKey of (1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane?
The InChIKey is KHOXCBQDTZEPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO.C2H6S/c1-10-8-5-3-2-4-7(8)9(6-11)12-10;1-3-2/h2-5,9H,6,11H2,1H3;1-2H3.
What are the key properties of (1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane?
(1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane has a molecular weight of 223.15 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3H-2,1-benzoxaborol-3-yl)methanamine;methylsulfanylmethane is sourced from PubChem (CID 91084331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).