3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine

C15H22N2O2S — CID 64717794

IUPAC3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine
SMILESCCCNC1CCCC(Sc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H22N2O2S/c1-2-10-16-12-6-5-7-13(11-12)20-15-9-4-3-8-14(15)17(18)19/h3-4,8-9,12-13,16H,2,5-7,10-11H2,1H3
InChIKeyIOUXVCJUAVGYEM-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.00
Rot. Bonds6

About 3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine

3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine (PubChem CID 64717794) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine
PubChem CID64717794
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine
SMILESCCCNC1CCCC(Sc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H22N2O2S/c1-2-10-16-12-6-5-7-13(11-12)20-15-9-4-3-8-14(15)17(18)19/h3-4,8-9,12-13,16H,2,5-7,10-11H2,1H3
InChIKeyIOUXVCJUAVGYEM-UHFFFAOYSA-N
XLogP4.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.00
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 3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine?
The IUPAC name of 3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine (CID 64717794) is 3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine.
What is the SMILES notation for 3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine?
The canonical SMILES for 3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine is CCCNC1CCCC(Sc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine?
The InChIKey is IOUXVCJUAVGYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-10-16-12-6-5-7-13(11-12)20-15-9-4-3-8-14(15)17(18)19/h3-4,8-9,12-13,16H,2,5-7,10-11H2,1H3.
What are the key properties of 3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine?
3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine has a molecular weight of 294.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)sulfanyl-N-propylcyclohexan-1-amine is sourced from PubChem (CID 64717794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).