1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol

C26H23BrN2O4S2 — CID 167638393

IUPAC1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol
SMILESBrCc1ccccc1.O=[N+]([O-])c1ccc(S)cc1.O=[N+]([O-])c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C13H11NO2S.C7H7Br.C6H5NO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;8-7(9)5-1-3-6(10)4-2-5/h1-9H,10H2;1-5H,6H2;1-4,10H
InChIKeyOUPLFNHLQVLODD-UHFFFAOYSA-N
MW571.52 g/mol
LogP8.35
Rot. Bonds6

About 1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol

1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol (PubChem CID 167638393) has the molecular formula C26H23BrN2O4S2 and a molecular weight of 571.52 g/mol. Its IUPAC name is 1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol.

Molecular Properties

Compound Name1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol
PubChem CID167638393
Molecular FormulaC26H23BrN2O4S2
Molecular Weight571.52 g/mol
Exact Mass570.03
IUPAC Name1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol
SMILESBrCc1ccccc1.O=[N+]([O-])c1ccc(S)cc1.O=[N+]([O-])c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C13H11NO2S.C7H7Br.C6H5NO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;8-7(9)5-1-3-6(10)4-2-5/h1-9H,10H2;1-5H,6H2;1-4,10H
InChIKeyOUPLFNHLQVLODD-UHFFFAOYSA-N
XLogP8.35
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
benzenethiol;1,4-dinitrobenzene
CID 174543198
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519
2-benzylsulfanyl-1-bromo-4-nitrobenzene
CID 139703300
1-nitro-4-[(phenyldisulfanyl)methyl]benzene
CID 14792651
N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine
CID 11448339
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene
CID 3090418
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol?
The IUPAC name of 1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol (CID 167638393) is 1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol.
What is the SMILES notation for 1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol?
The canonical SMILES for 1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol is BrCc1ccccc1.O=[N+]([O-])c1ccc(S)cc1.O=[N+]([O-])c1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol?
The InChIKey is OUPLFNHLQVLODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S.C7H7Br.C6H5NO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;8-7(9)5-1-3-6(10)4-2-5/h1-9H,10H2;1-5H,6H2;1-4,10H.
What are the key properties of 1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol?
1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol has a molecular weight of 571.52 g/mol, XLogP of 8.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol is sourced from PubChem (CID 167638393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).