3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol

C12H19NOS — CID 66102649

IUPAC3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSCCc1ccc(N)cc1
InChIInChI=1S/C12H19NOS/c1-10(8-14)9-15-7-6-11-2-4-12(13)5-3-11/h2-5,10,14H,6-9,13H2,1H3
InChIKeyWKZVRUJUOMOIDV-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.17
Rot. Bonds6

About 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol

3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol (PubChem CID 66102649) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol
PubChem CID66102649
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSCCc1ccc(N)cc1
InChIInChI=1S/C12H19NOS/c1-10(8-14)9-15-7-6-11-2-4-12(13)5-3-11/h2-5,10,14H,6-9,13H2,1H3
InChIKeyWKZVRUJUOMOIDV-UHFFFAOYSA-N
XLogP2.17
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol 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

4-[2-(2-methylbutylsulfanyl)ethyl]aniline
CID 107748838
4-[2-(2-methylpropylsulfanyl)ethyl]aniline
CID 43519820
4-[3-(2-methylbutylsulfanyl)propyl]aniline
CID 107754753
3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropanal
CID 143562665
3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol
CID 107770408
methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
CID 43618034
2-[(4-aminophenyl)methylsulfanyl]ethanol
CID 43617415
3-[2-(ethylamino)-2-(4-propylphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66102568
4-[2-(methylaminosulfanyl)ethyl]aniline
CID 142803356
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzenecarboximidamide
CID 66103833
3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 66103511
3-(4-aminophenyl)propane-1,2-diol
CID 130130867

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol (CID 66102649) is 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol is CC(CO)CSCCc1ccc(N)cc1.
What is the InChIKey of 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol?
The InChIKey is WKZVRUJUOMOIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10(8-14)9-15-7-6-11-2-4-12(13)5-3-11/h2-5,10,14H,6-9,13H2,1H3.
What are the key properties of 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol?
3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol has a molecular weight of 225.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethylsulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 66102649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).