4-(2-methylbutylsulfanylmethyl)-2-nitroaniline

C12H18N2O2S — CID 107756573

IUPAC4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
SMILESCCC(C)CSCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2S/c1-3-9(2)7-17-8-10-4-5-11(13)12(6-10)14(15)16/h4-6,9H,3,7-8,13H2,1-2H3
InChIKeyHXPADEVHLCGNSI-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.46
Rot. Bonds6

About 4-(2-methylbutylsulfanylmethyl)-2-nitroaniline

4-(2-methylbutylsulfanylmethyl)-2-nitroaniline (PubChem CID 107756573) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-(2-methylbutylsulfanylmethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
PubChem CID107756573
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
SMILESCCC(C)CSCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O2S/c1-3-9(2)7-17-8-10-4-5-11(13)12(6-10)14(15)16/h4-6,9H,3,7-8,13H2,1-2H3
InChIKeyHXPADEVHLCGNSI-UHFFFAOYSA-N
XLogP3.46
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-nitrophenyl]hydrazine
CID 107756756
2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
CID 62188441
4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline
CID 62769498
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-nitroaniline
CID 102925861
4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline
CID 62182775
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
4-N-[(2S)-butan-2-yl]-2-nitrobenzene-1,4-diamine
CID 163875157
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline
CID 107756546

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutylsulfanylmethyl)-2-nitroaniline?
The IUPAC name of 4-(2-methylbutylsulfanylmethyl)-2-nitroaniline (CID 107756573) is 4-(2-methylbutylsulfanylmethyl)-2-nitroaniline.
What is the SMILES notation for 4-(2-methylbutylsulfanylmethyl)-2-nitroaniline?
The canonical SMILES for 4-(2-methylbutylsulfanylmethyl)-2-nitroaniline is CCC(C)CSCc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-methylbutylsulfanylmethyl)-2-nitroaniline?
The InChIKey is HXPADEVHLCGNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-9(2)7-17-8-10-4-5-11(13)12(6-10)14(15)16/h4-6,9H,3,7-8,13H2,1-2H3.
What are the key properties of 4-(2-methylbutylsulfanylmethyl)-2-nitroaniline?
4-(2-methylbutylsulfanylmethyl)-2-nitroaniline has a molecular weight of 254.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutylsulfanylmethyl)-2-nitroaniline is sourced from PubChem (CID 107756573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).