[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid

C20H22BNO4S — CID 22139418

IUPAC[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid
SMILESCC1(C)OB(c2cccc3c2Sc2ccc(NC(=O)O)cc2C3)OC1(C)C
InChIInChI=1S/C20H22BNO4S/c1-19(2)20(3,4)26-21(25-19)15-7-5-6-12-10-13-11-14(22-18(23)24)8-9-16(13)27-17(12)15/h5-9,11,22H,10H2,1-4H3,(H,23,24)
InChIKeyNHBPJFWWTMRQIY-UHFFFAOYSA-N
MW383.28 g/mol
LogP4.13
Rot. Bonds2

About [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid

[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid (PubChem CID 22139418) has the molecular formula C20H22BNO4S and a molecular weight of 383.28 g/mol. Its IUPAC name is [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid
PubChem CID22139418
Molecular FormulaC20H22BNO4S
Molecular Weight383.28 g/mol
Exact Mass383.14
IUPAC Name[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid
SMILESCC1(C)OB(c2cccc3c2Sc2ccc(NC(=O)O)cc2C3)OC1(C)C
InChIInChI=1S/C20H22BNO4S/c1-19(2)20(3,4)26-21(25-19)15-7-5-6-12-10-13-11-14(22-18(23)24)8-9-16(13)27-17(12)15/h5-9,11,22H,10H2,1-4H3,(H,23,24)
InChIKeyNHBPJFWWTMRQIY-UHFFFAOYSA-N
XLogP4.13
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane
CID 91546607
[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid
CID 172794040
[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 67351915
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 164653314
2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 171392933
[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
CID 123676254
1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 68738175
ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131323291
2-(9H-fluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 148755386
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylic acid
CID 75486500
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone
CID 129319370

Frequently Asked Questions

What is the IUPAC name of [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid?
The IUPAC name of [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid (CID 22139418) is [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid.
What is the SMILES notation for [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid?
The canonical SMILES for [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid is CC1(C)OB(c2cccc3c2Sc2ccc(NC(=O)O)cc2C3)OC1(C)C.
What is the InChIKey of [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid?
The InChIKey is NHBPJFWWTMRQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BNO4S/c1-19(2)20(3,4)26-21(25-19)15-7-5-6-12-10-13-11-14(22-18(23)24)8-9-16(13)27-17(12)15/h5-9,11,22H,10H2,1-4H3,(H,23,24).
What are the key properties of [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid?
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid has a molecular weight of 383.28 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid is sourced from PubChem (CID 22139418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).