1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene

C9H10BrNO3S — CID 67612555

IUPAC1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene
SMILESO=C(NS(=O)O)c1ccc(CCBr)cc1
InChIInChI=1S/C9H10BrNO3S/c10-6-5-7-1-3-8(4-2-7)9(12)11-15(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKeyDPXAGJVPMPCILH-UHFFFAOYSA-N
MW292.15 g/mol
LogP1.49
Rot. Bonds4

About 1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene

1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene (PubChem CID 67612555) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene
PubChem CID67612555
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene
SMILESO=C(NS(=O)O)c1ccc(CCBr)cc1
InChIInChI=1S/C9H10BrNO3S/c10-6-5-7-1-3-8(4-2-7)9(12)11-15(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKeyDPXAGJVPMPCILH-UHFFFAOYSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene 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

1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione
CID 165348518
N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide
CID 18977847
1-[4-(2-bromoethyl)phenyl]but-3-en-1-one
CID 166519644
N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-4-(2-bromoethyl)benzamide
CID 143304054
[4-(methylcarbamoyl)phenyl]methanesulfinic acid
CID 165455405
ethane;N-methyl-4-[(2-methylhydrazinyl)methyl]benzamide
CID 153377467
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
N-[4-(2-bromoethyl)phenyl]pyridazine-4-carboxamide
CID 104672693
(Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol
CID 143639420
N'-hydroxy-4-propylbenzohydrazide
CID 18359035
1-bromo-4-[2-(sulfinoamino)ethyl]benzene
CID 89455632
4-(bromomethyl)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 11131484

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene?
The IUPAC name of 1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene (CID 67612555) is 1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene.
What is the SMILES notation for 1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene?
The canonical SMILES for 1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene is O=C(NS(=O)O)c1ccc(CCBr)cc1.
What is the InChIKey of 1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene?
The InChIKey is DPXAGJVPMPCILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c10-6-5-7-1-3-8(4-2-7)9(12)11-15(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14).
What are the key properties of 1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene?
1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene has a molecular weight of 292.15 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(sulfinocarbamoyl)benzene is sourced from PubChem (CID 67612555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).