N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine

C13H17Cl2NS — CID 142297693

IUPACN-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine
SMILESCc1cc(Cl)c(SNC2CCCCC2)cc1Cl
InChIInChI=1S/C13H17Cl2NS/c1-9-7-12(15)13(8-11(9)14)17-16-10-5-3-2-4-6-10/h7-8,10,16H,2-6H2,1H3
InChIKeyQYLABGUALCWNJJ-UHFFFAOYSA-N
MW290.26 g/mol
LogP5.23
Rot. Bonds3

About N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine

N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine (PubChem CID 142297693) has the molecular formula C13H17Cl2NS and a molecular weight of 290.26 g/mol. Its IUPAC name is N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine.

Molecular Properties

Compound NameN-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine
PubChem CID142297693
Molecular FormulaC13H17Cl2NS
Molecular Weight290.26 g/mol
Exact Mass289.05
IUPAC NameN-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine
SMILESCc1cc(Cl)c(SNC2CCCCC2)cc1Cl
InChIInChI=1S/C13H17Cl2NS/c1-9-7-12(15)13(8-11(9)14)17-16-10-5-3-2-4-6-10/h7-8,10,16H,2-6H2,1H3
InChIKeyQYLABGUALCWNJJ-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.26
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine?
The IUPAC name of N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine (CID 142297693) is N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine.
What is the SMILES notation for N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine?
The canonical SMILES for N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine is Cc1cc(Cl)c(SNC2CCCCC2)cc1Cl.
What is the InChIKey of N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine?
The InChIKey is QYLABGUALCWNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NS/c1-9-7-12(15)13(8-11(9)14)17-16-10-5-3-2-4-6-10/h7-8,10,16H,2-6H2,1H3.
What are the key properties of N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine?
N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine has a molecular weight of 290.26 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichloro-4-methylphenyl)sulfanylcyclohexanamine is sourced from PubChem (CID 142297693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).