(4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane

C18H21BO3S — CID 156900463

IUPAC(4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane
SMILESCCOc1cc(-c2cccc([C@@H]3COB(O)C3)c2)ccc1SC
InChIInChI=1S/C18H21BO3S/c1-3-21-17-10-15(7-8-18(17)23-2)13-5-4-6-14(9-13)16-11-19(20)22-12-16/h4-10,16,20H,3,11-12H2,1-2H3/t16-/m0/s1
InChIKeyNIYFTEWHPNIZDS-INIZCTEOSA-N
MW328.24 g/mol
LogP4.07
Rot. Bonds5

About (4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane

(4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane (PubChem CID 156900463) has the molecular formula C18H21BO3S and a molecular weight of 328.24 g/mol. Its IUPAC name is (4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane.

Molecular Properties

Compound Name(4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane
PubChem CID156900463
Molecular FormulaC18H21BO3S
Molecular Weight328.24 g/mol
Exact Mass328.13
IUPAC Name(4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane
SMILESCCOc1cc(-c2cccc([C@@H]3COB(O)C3)c2)ccc1SC
InChIInChI=1S/C18H21BO3S/c1-3-21-17-10-15(7-8-18(17)23-2)13-5-4-6-14(9-13)16-11-19(20)22-12-16/h4-10,16,20H,3,11-12H2,1-2H3/t16-/m0/s1
InChIKeyNIYFTEWHPNIZDS-INIZCTEOSA-N
XLogP4.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane?
The IUPAC name of (4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane (CID 156900463) is (4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane.
What is the SMILES notation for (4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane?
The canonical SMILES for (4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane is CCOc1cc(-c2cccc([C@@H]3COB(O)C3)c2)ccc1SC.
What is the InChIKey of (4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane?
The InChIKey is NIYFTEWHPNIZDS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21BO3S/c1-3-21-17-10-15(7-8-18(17)23-2)13-5-4-6-14(9-13)16-11-19(20)22-12-16/h4-10,16,20H,3,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane?
(4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane has a molecular weight of 328.24 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-ethoxy-4-methylsulfanylphenyl)phenyl]-2-hydroxyoxaborolane is sourced from PubChem (CID 156900463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).