4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane

C16H25BO2S — CID 53216804

IUPAC4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
SMILESCCCSCc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BO2S/c1-6-11-20-12-13-9-7-8-10-14(13)17-18-15(2,3)16(4,5)19-17/h7-10H,6,11-12H2,1-5H3
InChIKeyKXVDGMAACJBLTB-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.63
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 53216804) has the molecular formula C16H25BO2S and a molecular weight of 292.25 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID53216804
Molecular FormulaC16H25BO2S
Molecular Weight292.25 g/mol
Exact Mass292.17
IUPAC Name4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
SMILESCCCSCc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BO2S/c1-6-11-20-12-13-9-7-8-10-14(13)17-18-15(2,3)16(4,5)19-17/h7-10H,6,11-12H2,1-5H3
InChIKeyKXVDGMAACJBLTB-UHFFFAOYSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
CID 79662983
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748
2-[2-(2-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 103693435
2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162194609
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
CID 164643922
5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid
CID 175489052
6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 164650010
2-[2-(cyclobutyloxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663015
2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155733776
2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676846

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane (CID 53216804) is 4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane is CCCSCc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is KXVDGMAACJBLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO2S/c1-6-11-20-12-13-9-7-8-10-14(13)17-18-15(2,3)16(4,5)19-17/h7-10H,6,11-12H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 292.25 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 53216804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).