4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol

C12H17NOS — CID 134892375

IUPAC4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol
SMILESC=C(C)C(O)C(C)Sc1ccccc1N
InChIInChI=1S/C12H17NOS/c1-8(2)12(14)9(3)15-11-7-5-4-6-10(11)13/h4-7,9,12,14H,1,13H2,2-3H3
InChIKeyJVMSJLGRNRFHSC-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.69
Rot. Bonds4

About 4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol

4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol (PubChem CID 134892375) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol
PubChem CID134892375
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol
SMILESC=C(C)C(O)C(C)Sc1ccccc1N
InChIInChI=1S/C12H17NOS/c1-8(2)12(14)9(3)15-11-7-5-4-6-10(11)13/h4-7,9,12,14H,1,13H2,2-3H3
InChIKeyJVMSJLGRNRFHSC-UHFFFAOYSA-N
XLogP2.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol?
The IUPAC name of 4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol (CID 134892375) is 4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol.
What is the SMILES notation for 4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol?
The canonical SMILES for 4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol is C=C(C)C(O)C(C)Sc1ccccc1N.
What is the InChIKey of 4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol?
The InChIKey is JVMSJLGRNRFHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8(2)12(14)9(3)15-11-7-5-4-6-10(11)13/h4-7,9,12,14H,1,13H2,2-3H3.
What are the key properties of 4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol?
4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol has a molecular weight of 223.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)sulfanyl-2-methylpent-1-en-3-ol is sourced from PubChem (CID 134892375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).