(8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid

C11H10BClO2S — CID 162734835

IUPAC(8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid
SMILESCSc1c(B(O)O)ccc2cccc(Cl)c12
InChIInChI=1S/C11H10BClO2S/c1-16-11-8(12(14)15)6-5-7-3-2-4-9(13)10(7)11/h2-6,14-15H,1H3
InChIKeyPZEJRNFDLHIJQZ-UHFFFAOYSA-N
MW252.53 g/mol
LogP1.89
Rot. Bonds2

About (8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid

(8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid (PubChem CID 162734835) has the molecular formula C11H10BClO2S and a molecular weight of 252.53 g/mol. Its IUPAC name is (8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid.

Molecular Properties

Compound Name(8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid
PubChem CID162734835
Molecular FormulaC11H10BClO2S
Molecular Weight252.53 g/mol
Exact Mass252.02
IUPAC Name(8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid
SMILESCSc1c(B(O)O)ccc2cccc(Cl)c12
InChIInChI=1S/C11H10BClO2S/c1-16-11-8(12(14)15)6-5-7-3-2-4-9(13)10(7)11/h2-6,14-15H,1H3
InChIKeyPZEJRNFDLHIJQZ-UHFFFAOYSA-N
XLogP1.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.53
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 66954319
(5-chloroisoquinolin-4-yl)boronic acid
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(8-chlorophenanthren-9-yl)boronic acid
CID 176907492
15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-ylboronic acid
CID 171405013
(4-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid
CID 162734823
(2-chloro-6-methylsulfanylphenyl)boronic acid
CID 151722806
3,5-dichlorophenanthrene
CID 123462675
(2-pyren-1-ylphenyl)boronic acid
CID 87586549
(2,6-dichlorophenyl)boronic acid
CID 2734332
(2,3-dichloro-4-methylsulfanylphenyl)boronic acid
CID 171366561
1,4-dichloro-2,3-bis(methylsulfanyl)benzene
CID 129229080
1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene
CID 142329867

Frequently Asked Questions

What is the IUPAC name of (8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid?
The IUPAC name of (8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid (CID 162734835) is (8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid.
What is the SMILES notation for (8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid?
The canonical SMILES for (8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid is CSc1c(B(O)O)ccc2cccc(Cl)c12.
What is the InChIKey of (8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid?
The InChIKey is PZEJRNFDLHIJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BClO2S/c1-16-11-8(12(14)15)6-5-7-3-2-4-9(13)10(7)11/h2-6,14-15H,1H3.
What are the key properties of (8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid?
(8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid has a molecular weight of 252.53 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid is sourced from PubChem (CID 162734835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).