[3-(cyclopentylsulfanylmethyl)phenyl]boronic acid

C12H17BO2S — CID 63115226

IUPAC[3-(cyclopentylsulfanylmethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(CSC2CCCC2)c1
InChIInChI=1S/C12H17BO2S/c14-13(15)11-5-3-4-10(8-11)9-16-12-6-1-2-7-12/h3-5,8,12,14-15H,1-2,6-7,9H2
InChIKeyQUBKJAFMMNXANP-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.54
Rot. Bonds4

About [3-(cyclopentylsulfanylmethyl)phenyl]boronic acid

[3-(cyclopentylsulfanylmethyl)phenyl]boronic acid (PubChem CID 63115226) has the molecular formula C12H17BO2S and a molecular weight of 236.15 g/mol. Its IUPAC name is [3-(cyclopentylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(cyclopentylsulfanylmethyl)phenyl]boronic acid
PubChem CID63115226
Molecular FormulaC12H17BO2S
Molecular Weight236.15 g/mol
Exact Mass236.10
IUPAC Name[3-(cyclopentylsulfanylmethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(CSC2CCCC2)c1
InChIInChI=1S/C12H17BO2S/c14-13(15)11-5-3-4-10(8-11)9-16-12-6-1-2-7-12/h3-5,8,12,14-15H,1-2,6-7,9H2
InChIKeyQUBKJAFMMNXANP-UHFFFAOYSA-N
XLogP1.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.54
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

3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
[3-(cyclohexyloxymethyl)phenyl]boronic acid
CID 53211400
1,4-bis(cyclohexylsulfanylmethyl)benzene
CID 90723558
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119333538
[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478828
2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119329252
(3-cyclopentylphenyl)boronic acid
CID 68785037
cyclopropylsulfanylmethylbenzene
CID 12820210
[3-(2-hydroxyethyl)phenyl]boronic acid
CID 21091620
4-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]butanamide
CID 119333559
[3-(ethylaminomethyl)phenyl]boronic acid
CID 46785556
2-(cyclopropylsulfanylmethyl)naphthalene
CID 142244232

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopentylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [3-(cyclopentylsulfanylmethyl)phenyl]boronic acid (CID 63115226) is [3-(cyclopentylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(cyclopentylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [3-(cyclopentylsulfanylmethyl)phenyl]boronic acid is OB(O)c1cccc(CSC2CCCC2)c1.
What is the InChIKey of [3-(cyclopentylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is QUBKJAFMMNXANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO2S/c14-13(15)11-5-3-4-10(8-11)9-16-12-6-1-2-7-12/h3-5,8,12,14-15H,1-2,6-7,9H2.
What are the key properties of [3-(cyclopentylsulfanylmethyl)phenyl]boronic acid?
[3-(cyclopentylsulfanylmethyl)phenyl]boronic acid has a molecular weight of 236.15 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopentylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 63115226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).