2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride

C14H24ClNOS — CID 18435861

IUPAC2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride
SMILESCCc1cccc(OCCCCC(N)CS)c1.Cl
InChIInChI=1S/C14H23NOS.ClH/c1-2-12-6-5-8-14(10-12)16-9-4-3-7-13(15)11-17;/h5-6,8,10,13,17H,2-4,7,9,11,15H2,1H3;1H
InChIKeyNSIQDNMKLNNRBT-UHFFFAOYSA-N
MW289.87 g/mol
LogP3.48
Rot. Bonds8

About 2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride

2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride (PubChem CID 18435861) has the molecular formula C14H24ClNOS and a molecular weight of 289.87 g/mol. Its IUPAC name is 2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride.

Molecular Properties

Compound Name2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride
PubChem CID18435861
Molecular FormulaC14H24ClNOS
Molecular Weight289.87 g/mol
Exact Mass289.13
IUPAC Name2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride
SMILESCCc1cccc(OCCCCC(N)CS)c1.Cl
InChIInChI=1S/C14H23NOS.ClH/c1-2-12-6-5-8-14(10-12)16-9-4-3-7-13(15)11-17;/h5-6,8,10,13,17H,2-4,7,9,11,15H2,1H3;1H
InChIKeyNSIQDNMKLNNRBT-UHFFFAOYSA-N
XLogP3.48
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.87
LogP ≤ 53.48
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'}

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Related Compounds

2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride
CID 18435831
2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 10220869
(2S)-2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 87876325
(2R)-2-amino-7-phenoxyheptane-1-thiol
CID 87875923
2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride
CID 18435857
1-(4-bromobutoxy)-3-ethylbenzene
CID 43165198
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
2-amino-6-(3-ethylphenoxy)-2-methylhexan-1-ol
CID 64802185
(2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol
CID 87875989
[4-[3-(3-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254285
N'-[4-(3-ethylphenoxy)butyl]ethane-1,2-diamine
CID 2299706

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride?
The IUPAC name of 2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride (CID 18435861) is 2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride.
What is the SMILES notation for 2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride?
The canonical SMILES for 2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride is CCc1cccc(OCCCCC(N)CS)c1.Cl.
What is the InChIKey of 2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride?
The InChIKey is NSIQDNMKLNNRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS.ClH/c1-2-12-6-5-8-14(10-12)16-9-4-3-7-13(15)11-17;/h5-6,8,10,13,17H,2-4,7,9,11,15H2,1H3;1H.
What are the key properties of 2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride?
2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride has a molecular weight of 289.87 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride is sourced from PubChem (CID 18435861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).