N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline

C9H10N2O2S — CID 2768527

IUPACN-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline
SMILESCS/C(=C\[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C9H10N2O2S/c1-14-9(7-11(12)13)10-8-5-3-2-4-6-8/h2-7,10H,1H3/b9-7-
InChIKeyFBHJXWOURBPAKR-CLFYSBASSA-N
MW210.26 g/mol
LogP2.54
Rot. Bonds4

About N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline

N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline (PubChem CID 2768527) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline.

Molecular Properties

Compound NameN-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline
PubChem CID2768527
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC NameN-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline
SMILESCS/C(=C\[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C9H10N2O2S/c1-14-9(7-11(12)13)10-8-5-3-2-4-6-8/h2-7,10H,1H3/b9-7-
InChIKeyFBHJXWOURBPAKR-CLFYSBASSA-N
XLogP2.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Ethyl-4-nitroaniline
CID 19318
Benzenamine, N-(1-methylethyl)-4-nitro-
CID 32833
4-methyl-N-[1-(methylsulfanyl)-2-nitrovinyl]aniline
CID 6060846
4-fluoro-N-[1-(methylsulfanyl)-2-nitrovinyl]aniline
CID 5523713
4-chloro-N-[1-(methylsulfanyl)-2-nitrovinyl]aniline
CID 5523788
4-nitro-N-propylaniline
CID 13795413
N-(Methylsulfanylmethyl)aniline
CID 57406
4-nitro-N-prop-2-enylaniline
CID 11105917
N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline
CID 5524596
N-methyl-N-[(E)-2-nitroethenyl]aniline
CID 683969
4-Fluoro-N-[1-(methylsulfanyl)-2-nitroethenyl]aniline
CID 1473125
Benzenamine, N-(2-methyl-2-nitropropyl)-
CID 79533

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline?
The IUPAC name of N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline (CID 2768527) is N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline.
What is the SMILES notation for N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline?
The canonical SMILES for N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline is CS/C(=C\[N+](=O)[O-])Nc1ccccc1.
What is the InChIKey of N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline?
The InChIKey is FBHJXWOURBPAKR-CLFYSBASSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-14-9(7-11(12)13)10-8-5-3-2-4-6-8/h2-7,10H,1H3/b9-7-.
What are the key properties of N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline?
N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline has a molecular weight of 210.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-methylsulfanyl-2-nitroethenyl]aniline is sourced from PubChem (CID 2768527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).