N-(3-methylsulfanylcyclohexyl)-2-nitroaniline

C13H18N2O2S — CID 113237756

IUPACN-(3-methylsulfanylcyclohexyl)-2-nitroaniline
SMILESCSC1CCCC(Nc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N2O2S/c1-18-11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)15(16)17/h2-3,7-8,10-11,14H,4-6,9H2,1H3
InChIKeyJODCYJZLRJJJLA-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.68
Rot. Bonds4

About N-(3-methylsulfanylcyclohexyl)-2-nitroaniline

N-(3-methylsulfanylcyclohexyl)-2-nitroaniline (PubChem CID 113237756) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(3-methylsulfanylcyclohexyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(3-methylsulfanylcyclohexyl)-2-nitroaniline
PubChem CID113237756
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(3-methylsulfanylcyclohexyl)-2-nitroaniline
SMILESCSC1CCCC(Nc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N2O2S/c1-18-11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)15(16)17/h2-3,7-8,10-11,14H,4-6,9H2,1H3
InChIKeyJODCYJZLRJJJLA-UHFFFAOYSA-N
XLogP3.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.68
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

2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732
2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103703273
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine
CID 103739215
N-(3-methylsulfanylcyclopentyl)-5-nitroquinolin-8-amine
CID 103704192
4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide
CID 103704122
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926173
2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103828636

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylcyclohexyl)-2-nitroaniline?
The IUPAC name of N-(3-methylsulfanylcyclohexyl)-2-nitroaniline (CID 113237756) is N-(3-methylsulfanylcyclohexyl)-2-nitroaniline.
What is the SMILES notation for N-(3-methylsulfanylcyclohexyl)-2-nitroaniline?
The canonical SMILES for N-(3-methylsulfanylcyclohexyl)-2-nitroaniline is CSC1CCCC(Nc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of N-(3-methylsulfanylcyclohexyl)-2-nitroaniline?
The InChIKey is JODCYJZLRJJJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-18-11-6-4-5-10(9-11)14-12-7-2-3-8-13(12)15(16)17/h2-3,7-8,10-11,14H,4-6,9H2,1H3.
What are the key properties of N-(3-methylsulfanylcyclohexyl)-2-nitroaniline?
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline has a molecular weight of 266.37 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylcyclohexyl)-2-nitroaniline is sourced from PubChem (CID 113237756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).