1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride

C12H20ClNOS — CID 172687995

IUPAC1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
SMILESCSc1ccc(C(O)CNC(C)C)cc1.Cl
InChIInChI=1S/C12H19NOS.ClH/c1-9(2)13-8-12(14)10-4-6-11(15-3)7-5-10;/h4-7,9,12-14H,8H2,1-3H3;1H
InChIKeyBHGPJGZGXVCTHN-UHFFFAOYSA-N
MW261.82 g/mol
LogP2.86
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride

1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride (PubChem CID 172687995) has the molecular formula C12H20ClNOS and a molecular weight of 261.82 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
PubChem CID172687995
Molecular FormulaC12H20ClNOS
Molecular Weight261.82 g/mol
Exact Mass261.10
IUPAC Name1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
SMILESCSc1ccc(C(O)CNC(C)C)cc1.Cl
InChIInChI=1S/C12H19NOS.ClH/c1-9(2)13-8-12(14)10-4-6-11(15-3)7-5-10;/h4-7,9,12-14H,8H2,1-3H3;1H
InChIKeyBHGPJGZGXVCTHN-UHFFFAOYSA-N
XLogP2.86
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol
CID 112514138
(1S)-1-(4-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553259
4-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenol
CID 76959355
(1S)-1-(4-chlorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553219
1-[4-(2-methylpropyl)phenyl]-2-(propan-2-ylamino)ethanol
CID 60903668
1-(4-methylsulfanylphenyl)propan-1-ol
CID 55269333
2-(4-methylsulfanylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63648603
1-(4-amino-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 13355733
1-(3-bromo-4-chlorophenyl)-2-(propan-2-ylamino)ethanol
CID 83240387
1-(4-bromo-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 81442005
N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
CID 71803886
4-chloro-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzamide
CID 90581781

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride?
The IUPAC name of 1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride (CID 172687995) is 1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride is CSc1ccc(C(O)CNC(C)C)cc1.Cl.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride?
The InChIKey is BHGPJGZGXVCTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS.ClH/c1-9(2)13-8-12(14)10-4-6-11(15-3)7-5-10;/h4-7,9,12-14H,8H2,1-3H3;1H.
What are the key properties of 1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride?
1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride has a molecular weight of 261.82 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride is sourced from PubChem (CID 172687995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).