5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline

C12H18N2O2S — CID 107756546

IUPAC5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline
SMILESCC(C)C(C)SCc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H18N2O2S/c1-8(2)9(3)17-7-10-4-5-12(14(15)16)11(13)6-10/h4-6,8-9H,7,13H2,1-3H3
InChIKeyMLSVNBVHRGIRED-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.45
Rot. Bonds5

About 5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline

5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline (PubChem CID 107756546) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline
PubChem CID107756546
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline
SMILESCC(C)C(C)SCc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H18N2O2S/c1-8(2)9(3)17-7-10-4-5-12(14(15)16)11(13)6-10/h4-6,8-9H,7,13H2,1-3H3
InChIKeyMLSVNBVHRGIRED-UHFFFAOYSA-N
XLogP3.45
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.45
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

5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748811
5-(bromomethyl)-2-nitroaniline
CID 91281437
2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106925531
3-(3-amino-4-nitrophenyl)propane-1,2-diol
CID 54221190
3-(3-amino-4-nitrophenyl)propanal
CID 59736875
5-benzyl-2-nitroaniline
CID 166873369
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
CID 107756573
3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786714
5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335
2-[(3-amino-4-nitrophenyl)methylamino]ethanol
CID 135197451

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline?
The IUPAC name of 5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline (CID 107756546) is 5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline.
What is the SMILES notation for 5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline?
The canonical SMILES for 5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline is CC(C)C(C)SCc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline?
The InChIKey is MLSVNBVHRGIRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8(2)9(3)17-7-10-4-5-12(14(15)16)11(13)6-10/h4-6,8-9H,7,13H2,1-3H3.
What are the key properties of 5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline?
5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline has a molecular weight of 254.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline is sourced from PubChem (CID 107756546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).