[4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine

C12H19N3O2S — CID 107756756

IUPAC[4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine
SMILESCCC(C)CSCc1ccc(NN)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2S/c1-3-9(2)7-18-8-10-4-5-11(14-13)12(6-10)15(16)17/h4-6,9,14H,3,7-8,13H2,1-2H3
InChIKeyUVSQYCDDHWUEDM-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.16
Rot. Bonds7

About [4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine

[4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine (PubChem CID 107756756) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is [4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine.

Molecular Properties

Compound Name[4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine
PubChem CID107756756
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name[4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine
SMILESCCC(C)CSCc1ccc(NN)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O2S/c1-3-9(2)7-18-8-10-4-5-11(14-13)12(6-10)15(16)17/h4-6,9,14H,3,7-8,13H2,1-2H3
InChIKeyUVSQYCDDHWUEDM-UHFFFAOYSA-N
XLogP3.16
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
CID 107756573
2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]ethanol
CID 62252510
2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol
CID 62250094
[2-nitro-4-(2-propan-2-yloxyethoxymethyl)phenyl]hydrazine
CID 62245442
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N-propylpropan-1-amine
CID 55051188
[2-nitro-4-(oxolan-2-ylmethylsulfanylmethyl)phenyl]hydrazine
CID 106495807
4-hydrazinyl-N-methyl-N-(2-methylbutyl)-3-nitrobenzenesulfonamide
CID 43296192
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
ethyl 2-[[3-nitro-4-(propylamino)phenyl]methylsulfanyl]acetate
CID 62187907
[2-nitro-4-(octan-2-yloxymethyl)phenyl]hydrazine
CID 62244152
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-2-methoxy-N-methylpropan-1-amine
CID 112754591

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine?
The IUPAC name of [4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine (CID 107756756) is [4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine.
What is the SMILES notation for [4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine?
The canonical SMILES for [4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine is CCC(C)CSCc1ccc(NN)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine?
The InChIKey is UVSQYCDDHWUEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-9(2)7-18-8-10-4-5-11(14-13)12(6-10)15(16)17/h4-6,9,14H,3,7-8,13H2,1-2H3.
What are the key properties of [4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine?
[4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine has a molecular weight of 269.37 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutylsulfanylmethyl)-2-nitrophenyl]hydrazine is sourced from PubChem (CID 107756756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).