1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine

C13H21NS — CID 66223800

IUPAC1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine
SMILESCc1ccc(C)c(CSCC(C)(C)N)c1
InChIInChI=1S/C13H21NS/c1-10-5-6-11(2)12(7-10)8-15-9-13(3,4)14/h5-7H,8-9,14H2,1-4H3
InChIKeyZIJYQCKNKNOWBY-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.27
Rot. Bonds4

About 1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine

1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine (PubChem CID 66223800) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine
PubChem CID66223800
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine
SMILESCc1ccc(C)c(CSCC(C)(C)N)c1
InChIInChI=1S/C13H21NS/c1-10-5-6-11(2)12(7-10)8-15-9-13(3,4)14/h5-7H,8-9,14H2,1-4H3
InChIKeyZIJYQCKNKNOWBY-UHFFFAOYSA-N
XLogP3.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-fluoro-2-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 105371937
1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 106864070
1-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66230677
3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine
CID 66219052
1,4-dimethyl-2-(methylsulfanylmethyl)benzene
CID 11768926
2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
CID 126459934
1-N-[2-(2,5-dimethylphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136100
1-[(2,4-dichlorophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66229738
1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 114849741
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
1-(2,5-dimethylphenyl)-2-(4-methylphenyl)propan-2-amine
CID 61482079
4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
CID 4156794

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine (CID 66223800) is 1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine is Cc1ccc(C)c(CSCC(C)(C)N)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
The InChIKey is ZIJYQCKNKNOWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10-5-6-11(2)12(7-10)8-15-9-13(3,4)14/h5-7H,8-9,14H2,1-4H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine has a molecular weight of 223.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66223800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).