(1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride

C12H20ClNS — CID 171212740

IUPAC(1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride
SMILESCCC(C)[C@@H](N)c1ccc(SC)cc1.Cl
InChIInChI=1S/C12H19NS.ClH/c1-4-9(2)12(13)10-5-7-11(14-3)8-6-10;/h5-9,12H,4,13H2,1-3H3;1H/t9?,12-;/m1./s1
InChIKeyFKKZWKLCQVASLK-ZHWMGRLRSA-N
MW245.82 g/mol
LogP3.88
Rot. Bonds4

About (1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride

(1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride (PubChem CID 171212740) has the molecular formula C12H20ClNS and a molecular weight of 245.82 g/mol. Its IUPAC name is (1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride
PubChem CID171212740
Molecular FormulaC12H20ClNS
Molecular Weight245.82 g/mol
Exact Mass245.10
IUPAC Name(1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride
SMILESCCC(C)[C@@H](N)c1ccc(SC)cc1.Cl
InChIInChI=1S/C12H19NS.ClH/c1-4-9(2)12(13)10-5-7-11(14-3)8-6-10;/h5-9,12H,4,13H2,1-3H3;1H/t9?,12-;/m1./s1
InChIKeyFKKZWKLCQVASLK-ZHWMGRLRSA-N
XLogP3.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.82
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(1R)-2-methyl-1-pyridin-4-ylbutan-1-amine;hydrochloride
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1-butan-2-yl-4-methylsulfanylbenzene;ethane
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(1R)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171198410

Frequently Asked Questions

What is the IUPAC name of (1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride (CID 171212740) is (1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride is CCC(C)[C@@H](N)c1ccc(SC)cc1.Cl.
What is the InChIKey of (1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride?
The InChIKey is FKKZWKLCQVASLK-ZHWMGRLRSA-N. The full InChI is InChI=1S/C12H19NS.ClH/c1-4-9(2)12(13)10-5-7-11(14-3)8-6-10;/h5-9,12H,4,13H2,1-3H3;1H/t9?,12-;/m1./s1.
What are the key properties of (1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride?
(1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride has a molecular weight of 245.82 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171212740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).