(R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

C15H24BNO2S — CID 171191246

IUPAC(R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCCSc1ccc([C@H](N)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H24BNO2S/c1-6-20-12-9-7-11(8-10-12)13(17)16-18-14(2,3)15(4,5)19-16/h7-10,13H,6,17H2,1-5H3/t13-/m0/s1
InChIKeyKZOVDSIJTAXTQO-ZDUSSCGKSA-N
MW293.24 g/mol
LogP3.43
Rot. Bonds4

About (R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

(R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171191246) has the molecular formula C15H24BNO2S and a molecular weight of 293.24 g/mol. Its IUPAC name is (R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171191246
Molecular FormulaC15H24BNO2S
Molecular Weight293.24 g/mol
Exact Mass293.16
IUPAC Name(R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCCSc1ccc([C@H](N)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H24BNO2S/c1-6-20-12-9-7-11(8-10-12)13(17)16-18-14(2,3)15(4,5)19-16/h7-10,13H,6,17H2,1-5H3/t13-/m0/s1
InChIKeyKZOVDSIJTAXTQO-ZDUSSCGKSA-N
XLogP3.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-(4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 131181032
4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline
CID 171191103
(4-ethylsulfanylphenyl)methanediamine
CID 116939199
(R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191068
amino-(4-ethylsulfanylphenyl)methanol
CID 116939661
(1S)-1-(4-ethylsulfanylphenyl)prop-2-en-1-amine
CID 171235699
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol
CID 171191531
(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191039
(S)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191543
1-(4-ethylsulfanylphenyl)-N',N'-dimethylmethanediamine
CID 116909120
1-[amino-(4-ethylsulfanylphenyl)methyl]cyclopropan-1-amine
CID 116947074
(4-ethylsulfanylphenyl)-(furan-3-yl)methanamine
CID 106848700

Frequently Asked Questions

What is the IUPAC name of (R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171191246) is (R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is CCSc1ccc([C@H](N)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of (R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is KZOVDSIJTAXTQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24BNO2S/c1-6-20-12-9-7-11(8-10-12)13(17)16-18-14(2,3)15(4,5)19-16/h7-10,13H,6,17H2,1-5H3/t13-/m0/s1.
What are the key properties of (R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 293.24 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171191246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).