2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride

C15H26ClNO2S — CID 18435857

IUPAC2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride
SMILESCCCOc1ccc(OCCCCC(N)CS)cc1.Cl
InChIInChI=1S/C15H25NO2S.ClH/c1-2-10-17-14-6-8-15(9-7-14)18-11-4-3-5-13(16)12-19;/h6-9,13,19H,2-5,10-12,16H2,1H3;1H
InChIKeyXFRIWZAESRXICO-UHFFFAOYSA-N
MW319.90 g/mol
LogP3.70
Rot. Bonds10

About 2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride

2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride (PubChem CID 18435857) has the molecular formula C15H26ClNO2S and a molecular weight of 319.90 g/mol. Its IUPAC name is 2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride.

Molecular Properties

Compound Name2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride
PubChem CID18435857
Molecular FormulaC15H26ClNO2S
Molecular Weight319.90 g/mol
Exact Mass319.14
IUPAC Name2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride
SMILESCCCOc1ccc(OCCCCC(N)CS)cc1.Cl
InChIInChI=1S/C15H25NO2S.ClH/c1-2-10-17-14-6-8-15(9-7-14)18-11-4-3-5-13(16)12-19;/h6-9,13,19H,2-5,10-12,16H2,1H3;1H
InChIKeyXFRIWZAESRXICO-UHFFFAOYSA-N
XLogP3.70
TPSA44.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.90
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-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
(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride
CID 87876037
4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile
CID 87875753
N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride
CID 18458162
N-[4-[(5S)-5-amino-6-sulfanylhexoxy]phenyl]acetamide
CID 87875819
2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride
CID 18435861
2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride
CID 18435831
(2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol
CID 87875989
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride?
The IUPAC name of 2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride (CID 18435857) is 2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride.
What is the SMILES notation for 2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride?
The canonical SMILES for 2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride is CCCOc1ccc(OCCCCC(N)CS)cc1.Cl.
What is the InChIKey of 2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride?
The InChIKey is XFRIWZAESRXICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S.ClH/c1-2-10-17-14-6-8-15(9-7-14)18-11-4-3-5-13(16)12-19;/h6-9,13,19H,2-5,10-12,16H2,1H3;1H.
What are the key properties of 2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride?
2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride has a molecular weight of 319.90 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride is sourced from PubChem (CID 18435857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).