[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol

C15H24BNO3S — CID 170813908

IUPAC[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol
SMILESCNCC(=Cc1ccsc1CO)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BNO3S/c1-14(2)15(3,4)20-16(19-14)12(9-17-5)8-11-6-7-21-13(11)10-18/h6-8,17-18H,9-10H2,1-5H3
InChIKeyLCOJTTRFBOMSKO-UHFFFAOYSA-N
MW309.24 g/mol
LogP2.47
Rot. Bonds5

About [3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol

[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol (PubChem CID 170813908) has the molecular formula C15H24BNO3S and a molecular weight of 309.24 g/mol. Its IUPAC name is [3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol
PubChem CID170813908
Molecular FormulaC15H24BNO3S
Molecular Weight309.24 g/mol
Exact Mass309.16
IUPAC Name[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol
SMILESCNCC(=Cc1ccsc1CO)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BNO3S/c1-14(2)15(3,4)20-16(19-14)12(9-17-5)8-11-6-7-21-13(11)10-18/h6-8,17-18H,9-10H2,1-5H3
InChIKeyLCOJTTRFBOMSKO-UHFFFAOYSA-N
XLogP2.47
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethenylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814027
N-methyl-3-(5-methylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813866
[2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazol-4-yl]methanol
CID 170813977
3-(2-chloro-5-fluorophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814037
4-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814076
3-(2-fluoro-5-methylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814012
2-methyl-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814206
2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814216
6-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2,3-diamine
CID 170814597
5-fluoro-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814077
3-(2-chloro-5-methoxyphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814345
3-(2,6-dimethylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814031

Frequently Asked Questions

What is the IUPAC name of [3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol?
The IUPAC name of [3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol (CID 170813908) is [3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol.
What is the SMILES notation for [3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol?
The canonical SMILES for [3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol is CNCC(=Cc1ccsc1CO)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol?
The InChIKey is LCOJTTRFBOMSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO3S/c1-14(2)15(3,4)20-16(19-14)12(9-17-5)8-11-6-7-21-13(11)10-18/h6-8,17-18H,9-10H2,1-5H3.
What are the key properties of [3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol?
[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol has a molecular weight of 309.24 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol is sourced from PubChem (CID 170813908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).