(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol

C17H15BO3S — CID 162653311

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol
SMILESC#CCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C17H15BO3S/c1-2-9-22-15-7-5-12(6-8-15)17(19)13-3-4-14-11-21-18(20)16(14)10-13/h1,3-8,10,17,19-20H,9,11H2
InChIKeyRQPVEPZAIYEOAB-UHFFFAOYSA-N
MW310.18 g/mol
LogP1.71
Rot. Bonds4

About (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol (PubChem CID 162653311) has the molecular formula C17H15BO3S and a molecular weight of 310.18 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol
PubChem CID162653311
Molecular FormulaC17H15BO3S
Molecular Weight310.18 g/mol
Exact Mass310.08
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol
SMILESC#CCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C17H15BO3S/c1-2-9-22-15-7-5-12(6-8-15)17(19)13-3-4-14-11-21-18(20)16(14)10-13/h1,3-8,10,17,19-20H,9,11H2
InChIKeyRQPVEPZAIYEOAB-UHFFFAOYSA-N
XLogP1.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol
CID 162643266
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanylpropan-2-one
CID 162649693
[4-(cyclohexylmethylsulfanyl)phenyl]-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162645612
(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
(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
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfonylphenyl)methanol
CID 162645221

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol (CID 162653311) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol is C#CCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol?
The InChIKey is RQPVEPZAIYEOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BO3S/c1-2-9-22-15-7-5-12(6-8-15)17(19)13-3-4-14-11-21-18(20)16(14)10-13/h1,3-8,10,17,19-20H,9,11H2.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol has a molecular weight of 310.18 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-ynylsulfanylphenyl)methanol is sourced from PubChem (CID 162653311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).