4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid

C19H21BO6S — CID 170803928

IUPAC4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid
SMILESCC1(C)OB(C(=Cc2ccc3oc(C(=O)O)cc(=O)c3c2)CS)OC1(C)C
InChIInChI=1S/C19H21BO6S/c1-18(2)19(3,4)26-20(25-18)12(10-27)7-11-5-6-15-13(8-11)14(21)9-16(24-15)17(22)23/h5-9,27H,10H2,1-4H3,(H,22,23)
InChIKeyYVKTUMWOKUPGMO-UHFFFAOYSA-N
MW388.25 g/mol
LogP3.44
Rot. Bonds4

About 4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid

4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid (PubChem CID 170803928) has the molecular formula C19H21BO6S and a molecular weight of 388.25 g/mol. Its IUPAC name is 4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid
PubChem CID170803928
Molecular FormulaC19H21BO6S
Molecular Weight388.25 g/mol
Exact Mass388.12
IUPAC Name4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid
SMILESCC1(C)OB(C(=Cc2ccc3oc(C(=O)O)cc(=O)c3c2)CS)OC1(C)C
InChIInChI=1S/C19H21BO6S/c1-18(2)19(3,4)26-20(25-18)12(10-27)7-11-5-6-15-13(8-11)14(21)9-16(24-15)17(22)23/h5-9,27H,10H2,1-4H3,(H,22,23)
InChIKeyYVKTUMWOKUPGMO-UHFFFAOYSA-N
XLogP3.44
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
2-methyl-1-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-one
CID 170803599
3-(9H-carbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803916
ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803860
2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802701
6-(3-methoxy-3-oxoprop-1-enyl)-4-oxochromene-2-carboxylic acid
CID 169479732
1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170802990
3-[3-(2-aminoethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803118
ethyl 2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803805
3-(3-bromo-4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804003
2-chloro-1-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170803376
methyl 2-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803575

Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid?
The IUPAC name of 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) is 4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid.
What is the SMILES notation for 4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid?
The canonical SMILES for 4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid is CC1(C)OB(C(=Cc2ccc3oc(C(=O)O)cc(=O)c3c2)CS)OC1(C)C.
What is the InChIKey of 4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid?
The InChIKey is YVKTUMWOKUPGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO6S/c1-18(2)19(3,4)26-20(25-18)12(10-27)7-11-5-6-15-13(8-11)14(21)9-16(24-15)17(22)23/h5-9,27H,10H2,1-4H3,(H,22,23).
What are the key properties of 4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid?
4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid has a molecular weight of 388.25 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]chromene-2-carboxylic acid is sourced from PubChem (CID 170803928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).