4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine

C13H21NS — CID 117032698

IUPAC4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine
SMILESCc1cc(C)c(SCCC(C)N)c(C)c1
InChIInChI=1S/C13H21NS/c1-9-7-10(2)13(11(3)8-9)15-6-5-12(4)14/h7-8,12H,5-6,14H2,1-4H3
InChIKeyNCPSTSOFRQPFRH-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.44
Rot. Bonds4

About 4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine

4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine (PubChem CID 117032698) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine
PubChem CID117032698
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine
SMILESCc1cc(C)c(SCCC(C)N)c(C)c1
InChIInChI=1S/C13H21NS/c1-9-7-10(2)13(11(3)8-9)15-6-5-12(4)14/h7-8,12H,5-6,14H2,1-4H3
InChIKeyNCPSTSOFRQPFRH-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-2-amino-1-(4-butylthiophenyl)-propane
CID 23661626
1-(4-Methylsulfanylphenyl)butan-2-amine
CID 43565977
2-Amino-1-(4-ethylthiophenyl)propane
CID 44399737
(S)-2-amino-1-(4-ethylthiophenyl)-propane
CID 44424447
(S)-2-amino-1-(4-propylthiophenyl)-propane
CID 44424448
2-Amino-1-(4-ethylthiophenyl)butane
CID 44613455
2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine
CID 44399680
1-(4-Tert-butylsulfanylphenyl)propan-2-amine
CID 44613327
(1R)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine
CID 44593075
(1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine
CID 44593076
(2R)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine
CID 44593077
(2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine
CID 44593078

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine?
The IUPAC name of 4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine (CID 117032698) is 4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine.
What is the SMILES notation for 4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine?
The canonical SMILES for 4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine is Cc1cc(C)c(SCCC(C)N)c(C)c1.
What is the InChIKey of 4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine?
The InChIKey is NCPSTSOFRQPFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-9-7-10(2)13(11(3)8-9)15-6-5-12(4)14/h7-8,12H,5-6,14H2,1-4H3.
What are the key properties of 4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine?
4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine has a molecular weight of 223.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethylphenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 117032698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).