2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol

C13H13N3O3S — CID 62250094

IUPAC2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol
SMILESNNc1ccc(CSc2ccccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3S/c14-15-10-6-5-9(7-11(10)16(18)19)8-20-13-4-2-1-3-12(13)17/h1-7,15,17H,8,14H2
InChIKeyXQXUISJRGAAURG-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.88
Rot. Bonds5

About 2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol

2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol (PubChem CID 62250094) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol.

Molecular Properties

Compound Name2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol
PubChem CID62250094
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol
SMILESNNc1ccc(CSc2ccccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3S/c14-15-10-6-5-9(7-11(10)16(18)19)8-20-13-4-2-1-3-12(13)17/h1-7,15,17H,8,14H2
InChIKeyXQXUISJRGAAURG-UHFFFAOYSA-N
XLogP2.88
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]ethanol
CID 62252510
4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline
CID 62188741
[4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine
CID 107756756
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]phenol
CID 62028196
3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62884570
[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine
CID 62250630
2-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 62102597
2-[(5-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 79494947
1-[(4-hydrazinyl-3-nitrophenyl)methyl]pyridin-2-one
CID 62246151
4-hydrazinyl-3-nitrobenzenethiol
CID 130955422
1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
CID 113335380
[4-[(2-chlorophenoxy)methyl]-2-nitrophenyl]hydrazine
CID 62244311

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol?
The IUPAC name of 2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol (CID 62250094) is 2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol.
What is the SMILES notation for 2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol?
The canonical SMILES for 2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol is NNc1ccc(CSc2ccccc2O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol?
The InChIKey is XQXUISJRGAAURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c14-15-10-6-5-9(7-11(10)16(18)19)8-20-13-4-2-1-3-12(13)17/h1-7,15,17H,8,14H2.
What are the key properties of 2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol?
2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol has a molecular weight of 291.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol is sourced from PubChem (CID 62250094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).