(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane

C20H29Br3N2O2S2 — CID 158197003

IUPAC(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane
SMILESCCCBr.CCCN=S(C)(=O)c1ccc(Br)cc1.[H]N=S(C)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H14BrNOS.C7H8BrNOS.C3H7Br/c1-3-8-12-14(2,13)10-6-4-9(11)5-7-10;1-11(9,10)7-4-2-6(8)3-5-7;1-2-3-4/h4-7H,3,8H2,1-2H3;2-5,9H,1H3;2-3H2,1H3
InChIKeyGALOQBJYVSPHTI-UHFFFAOYSA-N
MW633.31 g/mol
LogP7.59
Rot. Bonds5

About (4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane

(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane (PubChem CID 158197003) has the molecular formula C20H29Br3N2O2S2 and a molecular weight of 633.31 g/mol. Its IUPAC name is (4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane.

Molecular Properties

Compound Name(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane
PubChem CID158197003
Molecular FormulaC20H29Br3N2O2S2
Molecular Weight633.31 g/mol
Exact Mass629.92
IUPAC Name(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane
SMILESCCCBr.CCCN=S(C)(=O)c1ccc(Br)cc1.[H]N=S(C)(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H14BrNOS.C7H8BrNOS.C3H7Br/c1-3-8-12-14(2,13)10-6-4-9(11)5-7-10;1-11(9,10)7-4-2-6(8)3-5-7;1-2-3-4/h4-7H,3,8H2,1-2H3;2-5,9H,1H3;2-3H2,1H3
InChIKeyGALOQBJYVSPHTI-UHFFFAOYSA-N
XLogP7.59
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.31
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-methyl-methylimino-oxo-λ6-sulfane
CID 90045392
(4-ethylphenyl)-imino-methyl-oxo-λ6-sulfane
CID 147118244
(4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane
CID 130378187
N-[(4-bromophenyl)-ethyl-oxo-λ6-sulfanylidene]sulfamoyl chloride
CID 165438024
imino-methyl-(4-methylphenyl)-oxo-λ6-sulfane
CID 25041566
1-[(4-bromophenyl)sulfonimidoyl]ethanol
CID 121272520
4-bromobenzenesulfonamide;ethane
CID 143929211
4-bromobenzenesulfonyl chloride
CID 174561770
hexyl 4-bromobenzenesulfonate
CID 121007166
2-methoxyethylimino-methyl-oxo-phenyl-lambda6-sulfane
CID 10560548
1-bromo-4-[2-(bromomethyl)pentylsulfonyl]benzene
CID 65014193
(4-bromophenyl)sulfonylimino-dibutylphosphanium
CID 118474018

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane?
The IUPAC name of (4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane (CID 158197003) is (4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane.
What is the SMILES notation for (4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane?
The canonical SMILES for (4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane is CCCBr.CCCN=S(C)(=O)c1ccc(Br)cc1.[H]N=S(C)(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane?
The InChIKey is GALOQBJYVSPHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS.C7H8BrNOS.C3H7Br/c1-3-8-12-14(2,13)10-6-4-9(11)5-7-10;1-11(9,10)7-4-2-6(8)3-5-7;1-2-3-4/h4-7H,3,8H2,1-2H3;2-5,9H,1H3;2-3H2,1H3.
What are the key properties of (4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane?
(4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane has a molecular weight of 633.31 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-imino-methyl-oxo-λ6-sulfane;(4-bromophenyl)-methyl-oxo-propylimino-λ6-sulfane;1-bromopropane is sourced from PubChem (CID 158197003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).