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

C12H19Cl2NOS — CID 18435831

IUPAC2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride
SMILESCl.NC(CS)CCCCOc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNOS.ClH/c13-10-4-3-6-12(8-10)15-7-2-1-5-11(14)9-16;/h3-4,6,8,11,16H,1-2,5,7,9,14H2;1H
InChIKeyDGSFNQWWDZWMHE-UHFFFAOYSA-N
MW296.26 g/mol
LogP3.57
Rot. Bonds7

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

2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride (PubChem CID 18435831) has the molecular formula C12H19Cl2NOS and a molecular weight of 296.26 g/mol. Its IUPAC name is 2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride.

Molecular Properties

Compound Name2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride
PubChem CID18435831
Molecular FormulaC12H19Cl2NOS
Molecular Weight296.26 g/mol
Exact Mass295.06
IUPAC Name2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride
SMILESCl.NC(CS)CCCCOc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNOS.ClH/c13-10-4-3-6-12(8-10)15-7-2-1-5-11(14)9-16;/h3-4,6,8,11,16H,1-2,5,7,9,14H2;1H
InChIKeyDGSFNQWWDZWMHE-UHFFFAOYSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 53.57
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-phenoxyhexane-1-thiol;hydrochloride
CID 10220869
(2S)-2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 87876325
2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride
CID 18435861
(2R)-2-amino-7-phenoxyheptane-1-thiol
CID 87875923
5-(3-chlorophenoxy)pentan-1-amine;hydrochloride
CID 86262412
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
2-amino-6-(4-propoxyphenoxy)hexane-1-thiol;hydrochloride
CID 18435857
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
(2S)-2-amino-6-(2,6-dimethylphenoxy)hexane-1-thiol
CID 87875989

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride?
The IUPAC name of 2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride (CID 18435831) is 2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride.
What is the SMILES notation for 2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride?
The canonical SMILES for 2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride is Cl.NC(CS)CCCCOc1cccc(Cl)c1.
What is the InChIKey of 2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride?
The InChIKey is DGSFNQWWDZWMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS.ClH/c13-10-4-3-6-12(8-10)15-7-2-1-5-11(14)9-16;/h3-4,6,8,11,16H,1-2,5,7,9,14H2;1H.
What are the key properties of 2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride?
2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride has a molecular weight of 296.26 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride is sourced from PubChem (CID 18435831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).