1-(4-ethylsulfanylphenyl)butan-2-amine

C12H19NS — CID 44613455

IUPAC1-(4-ethylsulfanylphenyl)butan-2-amine
SMILESCCSc1ccc(CC(N)CC)cc1
InChIInChI=1S/C12H19NS/c1-3-11(13)9-10-5-7-12(8-6-10)14-4-2/h5-8,11H,3-4,9,13H2,1-2H3
InChIKeyPCPVEGXNPCSDGS-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.08
Rot. Bonds5

About 1-(4-ethylsulfanylphenyl)butan-2-amine

1-(4-ethylsulfanylphenyl)butan-2-amine (PubChem CID 44613455) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 1-(4-ethylsulfanylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-ethylsulfanylphenyl)butan-2-amine
PubChem CID44613455
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name1-(4-ethylsulfanylphenyl)butan-2-amine
SMILESCCSc1ccc(CC(N)CC)cc1
InChIInChI=1S/C12H19NS/c1-3-11(13)9-10-5-7-12(8-6-10)14-4-2/h5-8,11H,3-4,9,13H2,1-2H3
InChIKeyPCPVEGXNPCSDGS-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylphenyl)butan-2-amine?
The IUPAC name of 1-(4-ethylsulfanylphenyl)butan-2-amine (CID 44613455) is 1-(4-ethylsulfanylphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-ethylsulfanylphenyl)butan-2-amine?
The canonical SMILES for 1-(4-ethylsulfanylphenyl)butan-2-amine is CCSc1ccc(CC(N)CC)cc1.
What is the InChIKey of 1-(4-ethylsulfanylphenyl)butan-2-amine?
The InChIKey is PCPVEGXNPCSDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-3-11(13)9-10-5-7-12(8-6-10)14-4-2/h5-8,11H,3-4,9,13H2,1-2H3.
What are the key properties of 1-(4-ethylsulfanylphenyl)butan-2-amine?
1-(4-ethylsulfanylphenyl)butan-2-amine has a molecular weight of 209.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylphenyl)butan-2-amine is sourced from PubChem (CID 44613455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).