bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol

C18H19BrN2O4S2 — CID 158716974

IUPACbromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol
SMILESBrC1CC1.O=[N+]([O-])c1ccc(S)cc1.O=[N+]([O-])c1ccc(SC2CC2)cc1
InChIInChI=1S/C9H9NO2S.C6H5NO2S.C3H5Br/c11-10(12)7-1-3-8(4-2-7)13-9-5-6-9;8-7(9)5-1-3-6(10)4-2-5;4-3-1-2-3/h1-4,9H,5-6H2;1-4,10H;3H,1-2H2
InChIKeyIJKYCECLKVUOMX-UHFFFAOYSA-N
MW471.40 g/mol
LogP6.28
Rot. Bonds4

About bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol

bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol (PubChem CID 158716974) has the molecular formula C18H19BrN2O4S2 and a molecular weight of 471.40 g/mol. Its IUPAC name is bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol.

Molecular Properties

Compound Namebromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol
PubChem CID158716974
Molecular FormulaC18H19BrN2O4S2
Molecular Weight471.40 g/mol
Exact Mass470.00
IUPAC Namebromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol
SMILESBrC1CC1.O=[N+]([O-])c1ccc(S)cc1.O=[N+]([O-])c1ccc(SC2CC2)cc1
InChIInChI=1S/C9H9NO2S.C6H5NO2S.C3H5Br/c11-10(12)7-1-3-8(4-2-7)13-9-5-6-9;8-7(9)5-1-3-6(10)4-2-5;4-3-1-2-3/h1-4,9H,5-6H2;1-4,10H;3H,1-2H2
InChIKeyIJKYCECLKVUOMX-UHFFFAOYSA-N
XLogP6.28
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 56.28
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)sulfanylpiperidine
CID 10800812
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
benzenethiol;1,4-dinitrobenzene
CID 174543198
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate
CID 79644953
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide
CID 79635583
1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol
CID 167638393
N-(cyclopentylamino)-N-(4-nitrophenyl)sulfanylhydroxylamine
CID 142378934
CID 136734347
CID 136734347
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037

Frequently Asked Questions

What is the IUPAC name of bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol?
The IUPAC name of bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol (CID 158716974) is bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol.
What is the SMILES notation for bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol?
The canonical SMILES for bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol is BrC1CC1.O=[N+]([O-])c1ccc(S)cc1.O=[N+]([O-])c1ccc(SC2CC2)cc1.
What is the InChIKey of bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol?
The InChIKey is IJKYCECLKVUOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S.C6H5NO2S.C3H5Br/c11-10(12)7-1-3-8(4-2-7)13-9-5-6-9;8-7(9)5-1-3-6(10)4-2-5;4-3-1-2-3/h1-4,9H,5-6H2;1-4,10H;3H,1-2H2.
What are the key properties of bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol?
bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol has a molecular weight of 471.40 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bromocyclopropane;1-cyclopropylsulfanyl-4-nitrobenzene;4-nitrobenzenethiol is sourced from PubChem (CID 158716974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).