1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol

C13H21NOS — CID 112514138

IUPAC1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol
SMILESCCSc1ccc(C(O)CNC(C)C)cc1
InChIInChI=1S/C13H21NOS/c1-4-16-12-7-5-11(6-8-12)13(15)9-14-10(2)3/h5-8,10,13-15H,4,9H2,1-3H3
InChIKeyXVRFWTAUMNLGQA-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.83
Rot. Bonds6

About 1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol

1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol (PubChem CID 112514138) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Name1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol
PubChem CID112514138
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol
SMILESCCSc1ccc(C(O)CNC(C)C)cc1
InChIInChI=1S/C13H21NOS/c1-4-16-12-7-5-11(6-8-12)13(15)9-14-10(2)3/h5-8,10,13-15H,4,9H2,1-3H3
InChIKeyXVRFWTAUMNLGQA-UHFFFAOYSA-N
XLogP2.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
CID 172687995
4-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenol
CID 76959355
(1S)-1-(4-chlorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553219
(1S)-1-(4-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553259
1-[4-(2-methylpropyl)phenyl]-2-(propan-2-ylamino)ethanol
CID 60903668
1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)propan-1-ol
CID 112514141
N-[1-(4-ethylsulfanylphenyl)ethyl]propan-2-amine
CID 115769723
1-(4-ethylsulfanylphenyl)-1-(methylamino)propan-2-ol
CID 116859470
amino-(4-ethylsulfanylphenyl)methanol
CID 116939661
1-(4-ethylsulfanylphenyl)-4,4,4-trifluorobutan-1-ol
CID 106848279
1-(3-bromo-4-chlorophenyl)-2-(propan-2-ylamino)ethanol
CID 83240387
2-(cyclopropylamino)-1-(4-ethylsulfanylphenyl)propan-1-ol
CID 112514142

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol?
The IUPAC name of 1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol (CID 112514138) is 1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol.
What is the SMILES notation for 1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol?
The canonical SMILES for 1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol is CCSc1ccc(C(O)CNC(C)C)cc1.
What is the InChIKey of 1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol?
The InChIKey is XVRFWTAUMNLGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-4-16-12-7-5-11(6-8-12)13(15)9-14-10(2)3/h5-8,10,13-15H,4,9H2,1-3H3.
What are the key properties of 1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol?
1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol has a molecular weight of 239.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylphenyl)-2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 112514138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).