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

C17H17BO3S — CID 162672766

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol
SMILESC=CCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C17H17BO3S/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/h2-8,10,17,19-20H,1,9,11H2
InChIKeyVPPPYSFWRBNMHR-UHFFFAOYSA-N
MW312.20 g/mol
LogP2.26
Rot. Bonds5

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

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol (PubChem CID 162672766) has the molecular formula C17H17BO3S and a molecular weight of 312.20 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol
PubChem CID162672766
Molecular FormulaC17H17BO3S
Molecular Weight312.20 g/mol
Exact Mass312.10
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol
SMILESC=CCSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C17H17BO3S/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/h2-8,10,17,19-20H,1,9,11H2
InChIKeyVPPPYSFWRBNMHR-UHFFFAOYSA-N
XLogP2.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol (CID 162672766) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)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-enylsulfanylphenyl)methanol?
The InChIKey is VPPPYSFWRBNMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BO3S/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/h2-8,10,17,19-20H,1,9,11H2.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-prop-2-enylsulfanylphenyl)methanol has a molecular weight of 312.20 g/mol, XLogP of 2.26, 5 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-enylsulfanylphenyl)methanol is sourced from PubChem (CID 162672766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).