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

C14H21BO2S — CID 54595580

IUPAC4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
SMILESCSCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H21BO2S/c1-13(2)14(3,4)17-15(16-13)12-8-6-7-11(9-12)10-18-5/h6-9H,10H2,1-5H3
InChIKeyINHVOEQSPJORCU-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.85
Rot. Bonds3

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

4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 54595580) has the molecular formula C14H21BO2S and a molecular weight of 264.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID54595580
Molecular FormulaC14H21BO2S
Molecular Weight264.20 g/mol
Exact Mass264.14
IUPAC Name4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
SMILESCSCc1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H21BO2S/c1-13(2)14(3,4)17-15(16-13)12-8-6-7-11(9-12)10-18-5/h6-9H,10H2,1-5H3
InChIKeyINHVOEQSPJORCU-UHFFFAOYSA-N
XLogP2.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide
CID 144769662
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
4-methyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]aniline
CID 131399044
2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594430
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
CID 71755791
2-[3-[(3-chlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776727
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole
CID 139207846
N,N'-dimethyl-N'-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethane-1,2-diamine
CID 145047359
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 91463085

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane (CID 54595580) is 4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane is CSCc1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is INHVOEQSPJORCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO2S/c1-13(2)14(3,4)17-15(16-13)12-8-6-7-11(9-12)10-18-5/h6-9H,10H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 264.20 g/mol, XLogP of 2.85, 3 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-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 54595580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).