(1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine

C14H23NOS — CID 114271256

IUPAC(1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine
SMILESC[C@H](N)c1ccccc1OCCSC(C)(C)C
InChIInChI=1S/C14H23NOS/c1-11(15)12-7-5-6-8-13(12)16-9-10-17-14(2,3)4/h5-8,11H,9-10,15H2,1-4H3/t11-/m0/s1
InChIKeyBAURGUGSYHRJDP-NSHDSACASA-N
MW253.41 g/mol
LogP3.62
Rot. Bonds5

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

(1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine (PubChem CID 114271256) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is (1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine
PubChem CID114271256
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name(1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine
SMILESC[C@H](N)c1ccccc1OCCSC(C)(C)C
InChIInChI=1S/C14H23NOS/c1-11(15)12-7-5-6-8-13(12)16-9-10-17-14(2,3)4/h5-8,11H,9-10,15H2,1-4H3/t11-/m0/s1
InChIKeyBAURGUGSYHRJDP-NSHDSACASA-N
XLogP3.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[2-(2-tert-butylsulfanylethoxy)-4-methylphenyl]ethanamine
CID 114271257
1-[2-(3,3-dimethylbutoxy)phenyl]ethanamine
CID 61481627
(1S)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 103939511
(1S)-1-(2-octoxyphenyl)ethanamine
CID 78944069
(1S)-1-(2-heptoxyphenyl)ethanamine
CID 78936557
(1R)-1-[2-(3-ethoxypropoxy)phenyl]ethanamine
CID 79004773
(1R)-1-[2-(2-propoxyethoxy)phenyl]ethanamine
CID 78948142
(1S)-1-[2-(2-chloroprop-2-enoxy)phenyl]ethanamine
CID 63366958
1-[2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
CID 63264533
(1S)-1-[4-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 104891255
1-[2-(2-thiophen-2-ylethoxy)phenyl]ethanamine
CID 54966969
(1S)-1-(2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 71758033

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine (CID 114271256) is (1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine is C[C@H](N)c1ccccc1OCCSC(C)(C)C.
What is the InChIKey of (1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine?
The InChIKey is BAURGUGSYHRJDP-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NOS/c1-11(15)12-7-5-6-8-13(12)16-9-10-17-14(2,3)4/h5-8,11H,9-10,15H2,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine?
(1S)-1-[2-(2-tert-butylsulfanylethoxy)phenyl]ethanamine has a molecular weight of 253.41 g/mol, XLogP of 3.62, 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)phenyl]ethanamine is sourced from PubChem (CID 114271256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).