4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride

C11H18ClNS — CID 141000074

IUPAC4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride
SMILESCSc1ccc(CCC(C)N)cc1.Cl
InChIInChI=1S/C11H17NS.ClH/c1-9(12)3-4-10-5-7-11(13-2)8-6-10;/h5-9H,3-4,12H2,1-2H3;1H
InChIKeyYWMLTAAFJBIYBR-UHFFFAOYSA-N
MW231.79 g/mol
LogP3.11
Rot. Bonds4

About 4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride

4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride (PubChem CID 141000074) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride
PubChem CID141000074
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC Name4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride
SMILESCSc1ccc(CCC(C)N)cc1.Cl
InChIInChI=1S/C11H17NS.ClH/c1-9(12)3-4-10-5-7-11(13-2)8-6-10;/h5-9H,3-4,12H2,1-2H3;1H
InChIKeyYWMLTAAFJBIYBR-UHFFFAOYSA-N
XLogP3.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride?
The IUPAC name of 4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride (CID 141000074) is 4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride?
The canonical SMILES for 4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride is CSc1ccc(CCC(C)N)cc1.Cl.
What is the InChIKey of 4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride?
The InChIKey is YWMLTAAFJBIYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS.ClH/c1-9(12)3-4-10-5-7-11(13-2)8-6-10;/h5-9H,3-4,12H2,1-2H3;1H.
What are the key properties of 4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride?
4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride has a molecular weight of 231.79 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)butan-2-amine;hydrochloride is sourced from PubChem (CID 141000074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).