3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

C21H24BNO2S — CID 170803916

IUPAC3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2ccc3[nH]c4ccccc4c3c2)CS)OC1(C)C
InChIInChI=1S/C21H24BNO2S/c1-20(2)21(3,4)25-22(24-20)15(13-26)11-14-9-10-19-17(12-14)16-7-5-6-8-18(16)23-19/h5-12,23,26H,13H2,1-4H3
InChIKeyACTUJERCHPWAQX-UHFFFAOYSA-N
MW365.31 g/mol
LogP5.27
Rot. Bonds3

About 3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (PubChem CID 170803916) has the molecular formula C21H24BNO2S and a molecular weight of 365.31 g/mol. Its IUPAC name is 3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
PubChem CID170803916
Molecular FormulaC21H24BNO2S
Molecular Weight365.31 g/mol
Exact Mass365.16
IUPAC Name3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2ccc3[nH]c4ccccc4c3c2)CS)OC1(C)C
InChIInChI=1S/C21H24BNO2S/c1-20(2)21(3,4)25-22(24-20)15(13-26)11-14-9-10-19-17(12-14)16-7-5-6-8-18(16)23-19/h5-12,23,26H,13H2,1-4H3
InChIKeyACTUJERCHPWAQX-UHFFFAOYSA-N
XLogP5.27
TPSA34.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.31
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170807174
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3-trimethylsilylphenyl)prop-2-ene-1-thiol
CID 170803307
3-(4-aminonaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803727
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
3-(3-bromo-4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804003
3-(3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802700
1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170802990
3-(1H-indol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803231
3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803536
4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid
CID 170803928
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3,4,5-trichlorophenyl)prop-2-ene-1-thiol
CID 170802890
N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808660

Frequently Asked Questions

What is the IUPAC name of 3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (CID 170803916) is 3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is CC1(C)OB(C(=Cc2ccc3[nH]c4ccccc4c3c2)CS)OC1(C)C.
What is the InChIKey of 3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The InChIKey is ACTUJERCHPWAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BNO2S/c1-20(2)21(3,4)25-22(24-20)15(13-26)11-14-9-10-19-17(12-14)16-7-5-6-8-18(16)23-19/h5-12,23,26H,13H2,1-4H3.
What are the key properties of 3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol has a molecular weight of 365.31 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 170803916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).