2-amino-6-phenoxyhexane-1-thiol;hydrochloride

C12H20ClNOS — CID 10220869

IUPAC2-amino-6-phenoxyhexane-1-thiol;hydrochloride
SMILESCl.NC(CS)CCCCOc1ccccc1
InChIInChI=1S/C12H19NOS.ClH/c13-11(10-15)6-4-5-9-14-12-7-2-1-3-8-12;/h1-3,7-8,11,15H,4-6,9-10,13H2;1H
InChIKeyMIXDRLHBWHLHAH-UHFFFAOYSA-N
MW261.82 g/mol
LogP2.91
Rot. Bonds7

About 2-amino-6-phenoxyhexane-1-thiol;hydrochloride

2-amino-6-phenoxyhexane-1-thiol;hydrochloride (PubChem CID 10220869) has the molecular formula C12H20ClNOS and a molecular weight of 261.82 g/mol. Its IUPAC name is 2-amino-6-phenoxyhexane-1-thiol;hydrochloride.

Molecular Properties

Compound Name2-amino-6-phenoxyhexane-1-thiol;hydrochloride
PubChem CID10220869
Molecular FormulaC12H20ClNOS
Molecular Weight261.82 g/mol
Exact Mass261.10
IUPAC Name2-amino-6-phenoxyhexane-1-thiol;hydrochloride
SMILESCl.NC(CS)CCCCOc1ccccc1
InChIInChI=1S/C12H19NOS.ClH/c13-11(10-15)6-4-5-9-14-12-7-2-1-3-8-12;/h1-3,7-8,11,15H,4-6,9-10,13H2;1H
InChIKeyMIXDRLHBWHLHAH-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 52.91
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

(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
2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride
CID 18435831
(2R)-2-amino-6-[4-(trifluoromethyl)phenoxy]hexane-1-thiol;hydrochloride
CID 87876037
2-amino-6-(3-ethylphenoxy)hexane-1-thiol;hydrochloride
CID 18435861
4-[(6S)-6-amino-7-sulfanylheptoxy]benzonitrile
CID 87875753
[4-[(4S)-4-amino-5-sulfanylpentoxy]phenyl]-phenylmethanone
CID 87877068
N-[4-(5-amino-6-sulfanylhexoxy)phenyl]acetamide;hydrochloride
CID 18458162
(2S)-2-amino-6-naphthalen-1-yloxyhexane-1-thiol
CID 87875984
7,7-dichloroheptoxybenzene
CID 90974620
5-phenoxy-1-phenylpentan-2-amine
CID 62935761

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-phenoxyhexane-1-thiol;hydrochloride?
The IUPAC name of 2-amino-6-phenoxyhexane-1-thiol;hydrochloride (CID 10220869) is 2-amino-6-phenoxyhexane-1-thiol;hydrochloride.
What is the SMILES notation for 2-amino-6-phenoxyhexane-1-thiol;hydrochloride?
The canonical SMILES for 2-amino-6-phenoxyhexane-1-thiol;hydrochloride is Cl.NC(CS)CCCCOc1ccccc1.
What is the InChIKey of 2-amino-6-phenoxyhexane-1-thiol;hydrochloride?
The InChIKey is MIXDRLHBWHLHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS.ClH/c13-11(10-15)6-4-5-9-14-12-7-2-1-3-8-12;/h1-3,7-8,11,15H,4-6,9-10,13H2;1H.
What are the key properties of 2-amino-6-phenoxyhexane-1-thiol;hydrochloride?
2-amino-6-phenoxyhexane-1-thiol;hydrochloride has a molecular weight of 261.82 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-phenoxyhexane-1-thiol;hydrochloride is sourced from PubChem (CID 10220869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).