1-(4-tert-butylsulfanylphenyl)propan-2-amine

C13H21NS — CID 44613327

IUPAC1-(4-tert-butylsulfanylphenyl)propan-2-amine
SMILESCC(N)Cc1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C13H21NS/c1-10(14)9-11-5-7-12(8-6-11)15-13(2,3)4/h5-8,10H,9,14H2,1-4H3
InChIKeyCTBHJRJNGBRBTD-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.47
Rot. Bonds3

About 1-(4-tert-butylsulfanylphenyl)propan-2-amine

1-(4-tert-butylsulfanylphenyl)propan-2-amine (PubChem CID 44613327) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-(4-tert-butylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-tert-butylsulfanylphenyl)propan-2-amine
PubChem CID44613327
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-(4-tert-butylsulfanylphenyl)propan-2-amine
SMILESCC(N)Cc1ccc(SC(C)(C)C)cc1
InChIInChI=1S/C13H21NS/c1-10(14)9-11-5-7-12(8-6-11)15-13(2,3)4/h5-8,10H,9,14H2,1-4H3
InChIKeyCTBHJRJNGBRBTD-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 151900
2-N-Ethylamino-1-(4-methylthiophenyl)propane
CID 21978439
N,N-dimethyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882974
2-(6-methylsulfanyl-3H-inden-1-yl)ethanamine
CID 44348383
4-(Methylthio)benzylamine
CID 2760080
2-(3-Phenylthio)phenyl)-1-aminoethane
CID 11849796
(S)-2-amino-1-(4-butylthiophenyl)-propane
CID 23661626
2-Amino-1-(4-ethylthiophenyl)propane
CID 44399737
(S)-2-amino-1-(4-methylthiophenyl)-propane
CID 44424446
(S)-2-amino-1-(4-ethylthiophenyl)-propane
CID 44424447
(S)-2-amino-1-(4-propylthiophenyl)-propane
CID 44424448
2-N-Allylamino-1-(4-methylthiophenyl)propan
CID 44613067

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylsulfanylphenyl)propan-2-amine?
The IUPAC name of 1-(4-tert-butylsulfanylphenyl)propan-2-amine (CID 44613327) is 1-(4-tert-butylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for 1-(4-tert-butylsulfanylphenyl)propan-2-amine?
The canonical SMILES for 1-(4-tert-butylsulfanylphenyl)propan-2-amine is CC(N)Cc1ccc(SC(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylsulfanylphenyl)propan-2-amine?
The InChIKey is CTBHJRJNGBRBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10(14)9-11-5-7-12(8-6-11)15-13(2,3)4/h5-8,10H,9,14H2,1-4H3.
What are the key properties of 1-(4-tert-butylsulfanylphenyl)propan-2-amine?
1-(4-tert-butylsulfanylphenyl)propan-2-amine has a molecular weight of 223.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 44613327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).