1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride

C11H18ClNOS — CID 24843389

IUPAC1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride
SMILESCC(S)CNCCOc1ccccc1.Cl
InChIInChI=1S/C11H17NOS.ClH/c1-10(14)9-12-7-8-13-11-5-3-2-4-6-11;/h2-6,10,12,14H,7-9H2,1H3;1H
InChIKeyNPNJGMATBFNBOX-UHFFFAOYSA-N
MW247.79 g/mol
LogP2.40
Rot. Bonds6

About 1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride

1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride (PubChem CID 24843389) has the molecular formula C11H18ClNOS and a molecular weight of 247.79 g/mol. Its IUPAC name is 1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride.

Molecular Properties

Compound Name1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride
PubChem CID24843389
Molecular FormulaC11H18ClNOS
Molecular Weight247.79 g/mol
Exact Mass247.08
IUPAC Name1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride
SMILESCC(S)CNCCOc1ccccc1.Cl
InChIInChI=1S/C11H17NOS.ClH/c1-10(14)9-12-7-8-13-11-5-3-2-4-6-11;/h2-6,10,12,14H,7-9H2,1H3;1H
InChIKeyNPNJGMATBFNBOX-UHFFFAOYSA-N
XLogP2.40
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.79
LogP ≤ 52.40
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

2,3-dimethyl-N-(2-phenoxyethyl)butan-1-amine
CID 64571109
3-methyl-N-(2-phenoxyethyl)-2-phenylbutan-1-amine
CID 107876087
N'-(2-methylpropyl)-N-(3-phenoxypropyl)ethane-1,2-diamine
CID 113405493
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-[2-(4-methylphenoxy)ethyl]-2-phenoxyethanamine;hydrochloride
CID 18793114
N-(2-phenoxyethyl)-3-propan-2-yloxypropan-1-amine
CID 60691183
3-chloro-N-(2-phenoxyethyl)butan-1-amine
CID 65024522
2-methyl-N-[3-(2-phenoxyethoxy)propyl]propan-1-amine
CID 62456357
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
N-(2,2-difluoroethyl)-3-phenoxypropan-1-amine
CID 62380605
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809
2,3-dimethyl-1-(2-phenoxyethylamino)butan-2-ol
CID 114447528

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride?
The IUPAC name of 1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride (CID 24843389) is 1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride.
What is the SMILES notation for 1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride?
The canonical SMILES for 1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride is CC(S)CNCCOc1ccccc1.Cl.
What is the InChIKey of 1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride?
The InChIKey is NPNJGMATBFNBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS.ClH/c1-10(14)9-12-7-8-13-11-5-3-2-4-6-11;/h2-6,10,12,14H,7-9H2,1H3;1H.
What are the key properties of 1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride?
1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride has a molecular weight of 247.79 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride is sourced from PubChem (CID 24843389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).