(1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine

C15H25NOS — CID 114271257

IUPAC(1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine
SMILESCc1ccc([C@H](C)N)c(OCCSC(C)(C)C)c1
InChIInChI=1S/C15H25NOS/c1-11-6-7-13(12(2)16)14(10-11)17-8-9-18-15(3,4)5/h6-7,10,12H,8-9,16H2,1-5H3/t12-/m0/s1
InChIKeyZDDUTLBKKNITAB-LBPRGKRZSA-N
MW267.44 g/mol
LogP3.93
Rot. Bonds5

About (1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine

(1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine (PubChem CID 114271257) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is (1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine
PubChem CID114271257
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name(1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine
SMILESCc1ccc([C@H](C)N)c(OCCSC(C)(C)C)c1
InChIInChI=1S/C15H25NOS/c1-11-6-7-13(12(2)16)14(10-11)17-8-9-18-15(3,4)5/h6-7,10,12H,8-9,16H2,1-5H3/t12-/m0/s1
InChIKeyZDDUTLBKKNITAB-LBPRGKRZSA-N
XLogP3.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 104891255
(1R)-1-[2-(3,3-dimethylbutoxy)-4-methylphenyl]ethanamine
CID 78946993
(1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine
CID 114271256
(1R)-1-(2-butoxy-4-methylphenyl)ethanamine
CID 63639629
(1R)-1-[2-(4-methoxybutoxy)-4-methylphenyl]ethanamine
CID 104647105
(1R)-1-[2-(2-ethoxyethoxy)-4-methylphenyl]ethanamine
CID 63639630
2-[2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]ethoxy]ethanol
CID 63650862
2-[2-[2-(1-aminoethyl)-5-methylphenoxy]ethoxy]ethanol
CID 63639091
(1R)-1-[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 63639457
(1S)-1-[5-methyl-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863256
1-[4-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 55244186
3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]-N,N-dimethylpropanamide
CID 55246301

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine (CID 114271257) is (1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine is Cc1ccc([C@H](C)N)c(OCCSC(C)(C)C)c1.
What is the InChIKey of (1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine?
The InChIKey is ZDDUTLBKKNITAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25NOS/c1-11-6-7-13(12(2)16)14(10-11)17-8-9-18-15(3,4)5/h6-7,10,12H,8-9,16H2,1-5H3/t12-/m0/s1.
What are the key properties of (1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine?
(1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine has a molecular weight of 267.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine is sourced from PubChem (CID 114271257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).