[4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid

C15H15BN2O2S — CID 143499500

IUPAC[4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid
SMILESN#Cc1cccc(SNCCc2ccc(B(O)O)cc2)c1
InChIInChI=1S/C15H15BN2O2S/c17-11-13-2-1-3-15(10-13)21-18-9-8-12-4-6-14(7-5-12)16(19)20/h1-7,10,18-20H,8-9H2
InChIKeyPZOHVSRPJACAPU-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.08
Rot. Bonds6

About [4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid

[4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid (PubChem CID 143499500) has the molecular formula C15H15BN2O2S and a molecular weight of 298.18 g/mol. Its IUPAC name is [4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid
PubChem CID143499500
Molecular FormulaC15H15BN2O2S
Molecular Weight298.18 g/mol
Exact Mass298.09
IUPAC Name[4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid
SMILESN#Cc1cccc(SNCCc2ccc(B(O)O)cc2)c1
InChIInChI=1S/C15H15BN2O2S/c17-11-13-2-1-3-15(10-13)21-18-9-8-12-4-6-14(7-5-12)16(19)20/h1-7,10,18-20H,8-9H2
InChIKeyPZOHVSRPJACAPU-UHFFFAOYSA-N
XLogP1.08
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 46195954
4-cyano-N-[2-(3-cyanophenyl)sulfanylethyl]benzamide
CID 68830375
cobalt;3-ethylsulfanylbenzonitrile
CID 58657501
[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid
CID 166045634
N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide
CID 68943429
3-cyano-N-[2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 26545327
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-[2-(propan-2-ylamino)ethyl]benzonitrile
CID 64865789
3-(2-iodoethylsulfanyl)benzonitrile
CID 58656068
3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
3-cyano-N-[2-[4-(difluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 8815523
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid?
The IUPAC name of [4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid (CID 143499500) is [4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid?
The canonical SMILES for [4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid is N#Cc1cccc(SNCCc2ccc(B(O)O)cc2)c1.
What is the InChIKey of [4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid?
The InChIKey is PZOHVSRPJACAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BN2O2S/c17-11-13-2-1-3-15(10-13)21-18-9-8-12-4-6-14(7-5-12)16(19)20/h1-7,10,18-20H,8-9H2.
What are the key properties of [4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid?
[4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid has a molecular weight of 298.18 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3-cyanophenyl)sulfanylamino]ethyl]phenyl]boronic acid is sourced from PubChem (CID 143499500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).