2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H18BClO3S — CID 70300773

IUPAC2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCSOc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H18BClO3S/c1-12(2)13(3,4)18-14(17-12)9-6-10(15)8-11(7-9)16-19-5/h6-8H,1-5H3
InChIKeyQFBXTZJGWVKUIJ-UHFFFAOYSA-N
MW300.62 g/mol
LogP3.30
Rot. Bonds3

About 2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 70300773) has the molecular formula C13H18BClO3S and a molecular weight of 300.62 g/mol. Its IUPAC name is 2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID70300773
Molecular FormulaC13H18BClO3S
Molecular Weight300.62 g/mol
Exact Mass300.08
IUPAC Name2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCSOc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C13H18BClO3S/c1-12(2)13(3,4)18-14(17-12)9-6-10(15)8-11(7-9)16-19-5/h6-8H,1-5H3
InChIKeyQFBXTZJGWVKUIJ-UHFFFAOYSA-N
XLogP3.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.62
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
2-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71287756
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86681306
3-[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylmorpholine
CID 171499390
2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594430
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 90102627
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
4,4,5,5-tetramethyl-2-(3-methylperoxyphenyl)-1,3,2-dioxaborolane
CID 2759578
3-methoxy-N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 20775191
2-(3-methoxy-5-propan-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164891377

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 70300773) is 2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CSOc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QFBXTZJGWVKUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BClO3S/c1-12(2)13(3,4)18-14(17-12)9-6-10(15)8-11(7-9)16-19-5/h6-8H,1-5H3.
What are the key properties of 2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 300.62 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylsulfanyloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 70300773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).