6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine

C14H20BNO2S — CID 157073577

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC1(C)OB(c2ccc3c(c2)SCC3N)OC1(C)C
InChIInChI=1S/C14H20BNO2S/c1-13(2)14(3,4)18-15(17-13)9-5-6-10-11(16)8-19-12(10)7-9/h5-7,11H,8,16H2,1-4H3
InChIKeyLQKXFYQNWLBHJR-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.09
Rot. Bonds1

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 157073577) has the molecular formula C14H20BNO2S and a molecular weight of 277.20 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID157073577
Molecular FormulaC14H20BNO2S
Molecular Weight277.20 g/mol
Exact Mass277.13
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC1(C)OB(c2ccc3c(c2)SCC3N)OC1(C)C
InChIInChI=1S/C14H20BNO2S/c1-13(2)14(3,4)18-15(17-13)9-5-6-10-11(16)8-19-12(10)7-9/h5-7,11H,8,16H2,1-4H3
InChIKeyLQKXFYQNWLBHJR-UHFFFAOYSA-N
XLogP2.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.09
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

2-[9,10-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydroanthracen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58142461
2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167398504
2-(1,3-dithian-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 24787257
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
2-(4-cyclohexyl-3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 150932451
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one
CID 71118759
2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354
2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 178035683
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine (CID 157073577) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine is CC1(C)OB(c2ccc3c(c2)SCC3N)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is LQKXFYQNWLBHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO2S/c1-13(2)14(3,4)18-15(17-13)9-5-6-10-11(16)8-19-12(10)7-9/h5-7,11H,8,16H2,1-4H3.
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 277.20 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 157073577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).