(E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine

C13H25BN2O4S — CID 165158087

IUPAC(E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
SMILESCC(C)/N=C/C(B1OC(C)(C)C(C)(C)O1)=C(\N)S(C)(=O)=O
InChIInChI=1S/C13H25BN2O4S/c1-9(2)16-8-10(11(15)21(7,17)18)14-19-12(3,4)13(5,6)20-14/h8-9H,15H2,1-7H3/b11-10-,16-8+
InChIKeyPOIBEIDDHOYLNV-TZINGHKZSA-N
MW316.23 g/mol
LogP1.31
Rot. Bonds4

About (E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine

(E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine (PubChem CID 165158087) has the molecular formula C13H25BN2O4S and a molecular weight of 316.23 g/mol. Its IUPAC name is (E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
PubChem CID165158087
Molecular FormulaC13H25BN2O4S
Molecular Weight316.23 g/mol
Exact Mass316.16
IUPAC Name(E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
SMILESCC(C)/N=C/C(B1OC(C)(C)C(C)(C)O1)=C(\N)S(C)(=O)=O
InChIInChI=1S/C13H25BN2O4S/c1-9(2)16-8-10(11(15)21(7,17)18)14-19-12(3,4)13(5,6)20-14/h8-9H,15H2,1-7H3/b11-10-,16-8+
InChIKeyPOIBEIDDHOYLNV-TZINGHKZSA-N
XLogP1.31
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine?
The IUPAC name of (E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine (CID 165158087) is (E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine.
What is the SMILES notation for (E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine?
The canonical SMILES for (E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine is CC(C)/N=C/C(B1OC(C)(C)C(C)(C)O1)=C(\N)S(C)(=O)=O.
What is the InChIKey of (E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine?
The InChIKey is POIBEIDDHOYLNV-TZINGHKZSA-N. The full InChI is InChI=1S/C13H25BN2O4S/c1-9(2)16-8-10(11(15)21(7,17)18)14-19-12(3,4)13(5,6)20-14/h8-9H,15H2,1-7H3/b11-10-,16-8+.
What are the key properties of (E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine?
(E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine has a molecular weight of 316.23 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine is sourced from PubChem (CID 165158087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).