1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one

C17H17BO4S — CID 162649693

IUPAC1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one
SMILESCC(=O)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C17H17BO4S/c1-11(19)10-23-15-6-4-12(5-7-15)17(20)13-2-3-14-9-22-18(21)16(14)8-13/h2-8,17,20-21H,9-10H2,1H3
InChIKeyQVXCJSNOKRTBOW-UHFFFAOYSA-N
MW328.20 g/mol
LogP1.67
Rot. Bonds5

About 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one

1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one (PubChem CID 162649693) has the molecular formula C17H17BO4S and a molecular weight of 328.20 g/mol. Its IUPAC name is 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one.

Molecular Properties

Compound Name1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one
PubChem CID162649693
Molecular FormulaC17H17BO4S
Molecular Weight328.20 g/mol
Exact Mass328.09
IUPAC Name1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one
SMILESCC(=O)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C17H17BO4S/c1-11(19)10-23-15-6-4-12(5-7-15)17(20)13-2-3-14-9-22-18(21)16(14)8-13/h2-8,17,20-21H,9-10H2,1H3
InChIKeyQVXCJSNOKRTBOW-UHFFFAOYSA-N
XLogP1.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 51.67
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

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol
CID 162643266
[4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162645612
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol
CID 162653311
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2-methoxyethylsulfanyl)phenyl]methanol
CID 162658816
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetonitrile
CID 162659706
2-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylacetic acid
CID 162663142
ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate
CID 162666572
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol
CID 162672766
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]methanol
CID 162674762
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfanylphenyl)methanol
CID 162675100
1-[4-(4-Methylsulfanylphenyl)phenyl]hexane-1,6-diol
CID 49866166
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(2-methylsulfanylphenyl)methanol
CID 162643511

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one?
The IUPAC name of 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one (CID 162649693) is 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one.
What is the SMILES notation for 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one?
The canonical SMILES for 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one is CC(=O)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one?
The InChIKey is QVXCJSNOKRTBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BO4S/c1-11(19)10-23-15-6-4-12(5-7-15)17(20)13-2-3-14-9-22-18(21)16(14)8-13/h2-8,17,20-21H,9-10H2,1H3.
What are the key properties of 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one?
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one has a molecular weight of 328.20 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one is sourced from PubChem (CID 162649693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).