(2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol

C14H23NOS — CID 87875989

IUPAC(2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol
SMILESCc1cccc(C)c1OCCCC[C@H](N)CS
InChIInChI=1S/C14H23NOS/c1-11-6-5-7-12(2)14(11)16-9-4-3-8-13(15)10-17/h5-7,13,17H,3-4,8-10,15H2,1-2H3/t13-/m0/s1
InChIKeyTWPSTRYQOIZOGB-ZDUSSCGKSA-N
MW253.41 g/mol
LogP3.11
Rot. Bonds7

About (2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol

(2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol (PubChem CID 87875989) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is (2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol.

Molecular Properties

Compound Name(2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol
PubChem CID87875989
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name(2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol
SMILESCc1cccc(C)c1OCCCC[C@H](N)CS
InChIInChI=1S/C14H23NOS/c1-11-6-5-7-12(2)14(11)16-9-4-3-8-13(15)10-17/h5-7,13,17H,3-4,8-10,15H2,1-2H3/t13-/m0/s1
InChIKeyTWPSTRYQOIZOGB-ZDUSSCGKSA-N
XLogP3.11
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol 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

(2S)-2-amino-6-naphthalen-1-yloxyhexane-1-thiol
CID 87875984
(2R)-2-amino-7-phenoxyheptane-1-thiol
CID 87875923
2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 10220869
(2S)-2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 87876325
2-decoxy-1,3-dimethylbenzene
CID 83057478
6-(2,6-dimethylphenoxy)hexan-1-ol
CID 103801792
2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride
CID 18435857
2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride
CID 18435861
2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride
CID 18435831
1,3-dimethyl-2-(4-phenylbutoxy)benzene
CID 114334885
5-[2-(2,6-dimethylphenoxy)ethoxy]pentan-1-amine
CID 82353657
6-(2,6-dimethylphenoxy)hexan-3-ol
CID 106802636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol?
The IUPAC name of (2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol (CID 87875989) is (2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol.
What is the SMILES notation for (2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol?
The canonical SMILES for (2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol is Cc1cccc(C)c1OCCCC[C@H](N)CS.
What is the InChIKey of (2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol?
The InChIKey is TWPSTRYQOIZOGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23NOS/c1-11-6-5-7-12(2)14(11)16-9-4-3-8-13(15)10-17/h5-7,13,17H,3-4,8-10,15H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol?
(2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol has a molecular weight of 253.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol is sourced from PubChem (CID 87875989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).