N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine

C15H22N2O2S — CID 79847868

IUPACN,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine
SMILESCNC1C(Sc2ccccc2[N+](=O)[O-])CCCC1(C)C
InChIInChI=1S/C15H22N2O2S/c1-15(2)10-6-9-13(14(15)16-3)20-12-8-5-4-7-11(12)17(18)19/h4-5,7-8,13-14,16H,6,9-10H2,1-3H3
InChIKeyJWDPBKWVNLXLAQ-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.85
Rot. Bonds4

About N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine

N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine (PubChem CID 79847868) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine
PubChem CID79847868
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine
SMILESCNC1C(Sc2ccccc2[N+](=O)[O-])CCCC1(C)C
InChIInChI=1S/C15H22N2O2S/c1-15(2)10-6-9-13(14(15)16-3)20-12-8-5-4-7-11(12)17(18)19/h4-5,7-8,13-14,16H,6,9-10H2,1-3H3
InChIKeyJWDPBKWVNLXLAQ-UHFFFAOYSA-N
XLogP3.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine?
The IUPAC name of N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine (CID 79847868) is N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine.
What is the SMILES notation for N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine?
The canonical SMILES for N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine is CNC1C(Sc2ccccc2[N+](=O)[O-])CCCC1(C)C.
What is the InChIKey of N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine?
The InChIKey is JWDPBKWVNLXLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2)10-6-9-13(14(15)16-3)20-12-8-5-4-7-11(12)17(18)19/h4-5,7-8,13-14,16H,6,9-10H2,1-3H3.
What are the key properties of N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine?
N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine has a molecular weight of 294.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine is sourced from PubChem (CID 79847868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).