4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile

C12H16BrNO2S — CID 139752716

IUPAC4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile
SMILESN#Cc1ccc(CS(Br)(CCO)CCO)cc1
InChIInChI=1S/C12H16BrNO2S/c13-17(7-5-15,8-6-16)10-12-3-1-11(9-14)2-4-12/h1-4,15-16H,5-8,10H2
InChIKeyJHAQTBKCTLIGQC-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.16
Rot. Bonds6

About 4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile

4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile (PubChem CID 139752716) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile
PubChem CID139752716
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile
SMILESN#Cc1ccc(CS(Br)(CCO)CCO)cc1
InChIInChI=1S/C12H16BrNO2S/c13-17(7-5-15,8-6-16)10-12-3-1-11(9-14)2-4-12/h1-4,15-16H,5-8,10H2
InChIKeyJHAQTBKCTLIGQC-UHFFFAOYSA-N
XLogP2.16
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile 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-[benzyl-bromo-(2-hydroxyethyl)-λ4-sulfanyl]ethanol
CID 139752737
4-(2-hydroxyethyl)benzonitrile
CID 2800815
4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
CID 83519164
N-[(4-cyanophenyl)methyl]-2-hydroxyethanesulfonamide
CID 79578689
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
CID 117097982
azane;benzene-1,4-dicarbonitrile
CID 174336566
2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61243869
4-(3-cyanopropylsulfonylmethyl)benzonitrile
CID 82183213
(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide
CID 159391705

Frequently Asked Questions

What is the IUPAC name of 4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile?
The IUPAC name of 4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile (CID 139752716) is 4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile?
The canonical SMILES for 4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile is N#Cc1ccc(CS(Br)(CCO)CCO)cc1.
What is the InChIKey of 4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile?
The InChIKey is JHAQTBKCTLIGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-17(7-5-15,8-6-16)10-12-3-1-11(9-14)2-4-12/h1-4,15-16H,5-8,10H2.
What are the key properties of 4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile?
4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile has a molecular weight of 318.24 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile is sourced from PubChem (CID 139752716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).