(2S)-1-(4-butylsulfanylphenyl)propan-2-amine

C13H21NS — CID 23661626

IUPAC(2S)-1-(4-butylsulfanylphenyl)propan-2-amine
SMILESCCCCSc1ccc(C[C@H](C)N)cc1
InChIInChI=1S/C13H21NS/c1-3-4-9-15-13-7-5-12(6-8-13)10-11(2)14/h5-8,11H,3-4,9-10,14H2,1-2H3/t11-/m0/s1
InChIKeyRRHFSAVFMIWFCE-NSHDSACASA-N
MW223.38 g/mol
LogP3.47
Rot. Bonds6

About (2S)-1-(4-butylsulfanylphenyl)propan-2-amine

(2S)-1-(4-butylsulfanylphenyl)propan-2-amine (PubChem CID 23661626) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (2S)-1-(4-butylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-butylsulfanylphenyl)propan-2-amine
PubChem CID23661626
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(2S)-1-(4-butylsulfanylphenyl)propan-2-amine
SMILESCCCCSc1ccc(C[C@H](C)N)cc1
InChIInChI=1S/C13H21NS/c1-3-4-9-15-13-7-5-12(6-8-13)10-11(2)14/h5-8,11H,3-4,9-10,14H2,1-2H3/t11-/m0/s1
InChIKeyRRHFSAVFMIWFCE-NSHDSACASA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-butylsulfanylphenyl)propan-2-amine?
The IUPAC name of (2S)-1-(4-butylsulfanylphenyl)propan-2-amine (CID 23661626) is (2S)-1-(4-butylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for (2S)-1-(4-butylsulfanylphenyl)propan-2-amine?
The canonical SMILES for (2S)-1-(4-butylsulfanylphenyl)propan-2-amine is CCCCSc1ccc(C[C@H](C)N)cc1.
What is the InChIKey of (2S)-1-(4-butylsulfanylphenyl)propan-2-amine?
The InChIKey is RRHFSAVFMIWFCE-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NS/c1-3-4-9-15-13-7-5-12(6-8-13)10-11(2)14/h5-8,11H,3-4,9-10,14H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-butylsulfanylphenyl)propan-2-amine?
(2S)-1-(4-butylsulfanylphenyl)propan-2-amine has a molecular weight of 223.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-butylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 23661626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).