1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole

C16H17BO2S — CID 58404165

IUPAC1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole
SMILESCC(C)c1ccc(Sc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C16H17BO2S/c1-11(2)12-3-6-14(7-4-12)20-15-8-5-13-10-19-17(18)16(13)9-15/h3-9,11,18H,10H2,1-2H3
InChIKeyLHGWACMTVCZSTG-UHFFFAOYSA-N
MW284.19 g/mol
LogP3.18
Rot. Bonds3

About 1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole

1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole (PubChem CID 58404165) has the molecular formula C16H17BO2S and a molecular weight of 284.19 g/mol. Its IUPAC name is 1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole
PubChem CID58404165
Molecular FormulaC16H17BO2S
Molecular Weight284.19 g/mol
Exact Mass284.10
IUPAC Name1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole
SMILESCC(C)c1ccc(Sc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C16H17BO2S/c1-11(2)12-3-6-14(7-4-12)20-15-8-5-13-10-19-17(18)16(13)9-15/h3-9,11,18H,10H2,1-2H3
InChIKeyLHGWACMTVCZSTG-UHFFFAOYSA-N
XLogP3.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole
CID 157201026
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile
CID 147743372
bis(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole);(1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborol-4-yl)methanamine
CID 167622711
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid
CID 162663142
1-hydroxy-8-(4-methylsulfanylphenyl)sulfanyl-3,5-dihydro-2H-4,1-benzoxaborepine
CID 163452098
(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162648491
tert-butyl-[1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethyl]carbamic acid
CID 71008717
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone
CID 162662140
1-hydroxy-5-methyl-3,7-dihydrooxaborolo[3,4-f][2,1]benzoxaborole
CID 59420255
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide
CID 58404201
2-imino-5-(4-propan-2-ylphenyl)sulfanyl-3H-inden-1-one
CID 175321853
N-cyclopropylsulfonyl-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
CID 171345515

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole (CID 58404165) is 1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole is CC(C)c1ccc(Sc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of 1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole?
The InChIKey is LHGWACMTVCZSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BO2S/c1-11(2)12-3-6-14(7-4-12)20-15-8-5-13-10-19-17(18)16(13)9-15/h3-9,11,18H,10H2,1-2H3.
What are the key properties of 1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole?
1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole has a molecular weight of 284.19 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-(4-propan-2-ylphenyl)sulfanyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 58404165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).