(4R)-1-(4-methylphenyl)sulfanylazepan-4-amine

C13H20N2S — CID 146292873

IUPAC(4R)-1-(4-methylphenyl)sulfanylazepan-4-amine
SMILESCc1ccc(SN2CCC[C@@H](N)CC2)cc1
InChIInChI=1S/C13H20N2S/c1-11-4-6-13(7-5-11)16-15-9-2-3-12(14)8-10-15/h4-7,12H,2-3,8-10,14H2,1H3/t12-/m1/s1
InChIKeyJPDRDHGWLSGWOD-GFCCVEGCSA-N
MW236.38 g/mol
LogP2.82
Rot. Bonds2

About (4R)-1-(4-methylphenyl)sulfanylazepan-4-amine

(4R)-1-(4-methylphenyl)sulfanylazepan-4-amine (PubChem CID 146292873) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is (4R)-1-(4-methylphenyl)sulfanylazepan-4-amine.

Molecular Properties

Compound Name(4R)-1-(4-methylphenyl)sulfanylazepan-4-amine
PubChem CID146292873
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name(4R)-1-(4-methylphenyl)sulfanylazepan-4-amine
SMILESCc1ccc(SN2CCC[C@@H](N)CC2)cc1
InChIInChI=1S/C13H20N2S/c1-11-4-6-13(7-5-11)16-15-9-2-3-12(14)8-10-15/h4-7,12H,2-3,8-10,14H2,1H3/t12-/m1/s1
InChIKeyJPDRDHGWLSGWOD-GFCCVEGCSA-N
XLogP2.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R)-1-(4-methylphenyl)sulfanylazepan-4-amine?
The IUPAC name of (4R)-1-(4-methylphenyl)sulfanylazepan-4-amine (CID 146292873) is (4R)-1-(4-methylphenyl)sulfanylazepan-4-amine.
What is the SMILES notation for (4R)-1-(4-methylphenyl)sulfanylazepan-4-amine?
The canonical SMILES for (4R)-1-(4-methylphenyl)sulfanylazepan-4-amine is Cc1ccc(SN2CCC[C@@H](N)CC2)cc1.
What is the InChIKey of (4R)-1-(4-methylphenyl)sulfanylazepan-4-amine?
The InChIKey is JPDRDHGWLSGWOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20N2S/c1-11-4-6-13(7-5-11)16-15-9-2-3-12(14)8-10-15/h4-7,12H,2-3,8-10,14H2,1H3/t12-/m1/s1.
What are the key properties of (4R)-1-(4-methylphenyl)sulfanylazepan-4-amine?
(4R)-1-(4-methylphenyl)sulfanylazepan-4-amine has a molecular weight of 236.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-methylphenyl)sulfanylazepan-4-amine is sourced from PubChem (CID 146292873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).