4-[(2-aminophenyl)methyl]thian-4-ol

C12H17NOS — CID 105481144

IUPAC4-[(2-aminophenyl)methyl]thian-4-ol
SMILESNc1ccccc1CC1(O)CCSCC1
InChIInChI=1S/C12H17NOS/c13-11-4-2-1-3-10(11)9-12(14)5-7-15-8-6-12/h1-4,14H,5-9,13H2
InChIKeyVAOXORWDQSONOT-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.07
Rot. Bonds2

About 4-[(2-aminophenyl)methyl]thian-4-ol

4-[(2-aminophenyl)methyl]thian-4-ol (PubChem CID 105481144) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methyl]thian-4-ol.

Molecular Properties

Compound Name4-[(2-aminophenyl)methyl]thian-4-ol
PubChem CID105481144
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name4-[(2-aminophenyl)methyl]thian-4-ol
SMILESNc1ccccc1CC1(O)CCSCC1
InChIInChI=1S/C12H17NOS/c13-11-4-2-1-3-10(11)9-12(14)5-7-15-8-6-12/h1-4,14H,5-9,13H2
InChIKeyVAOXORWDQSONOT-UHFFFAOYSA-N
XLogP2.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methyl]thian-4-ol?
The IUPAC name of 4-[(2-aminophenyl)methyl]thian-4-ol (CID 105481144) is 4-[(2-aminophenyl)methyl]thian-4-ol.
What is the SMILES notation for 4-[(2-aminophenyl)methyl]thian-4-ol?
The canonical SMILES for 4-[(2-aminophenyl)methyl]thian-4-ol is Nc1ccccc1CC1(O)CCSCC1.
What is the InChIKey of 4-[(2-aminophenyl)methyl]thian-4-ol?
The InChIKey is VAOXORWDQSONOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c13-11-4-2-1-3-10(11)9-12(14)5-7-15-8-6-12/h1-4,14H,5-9,13H2.
What are the key properties of 4-[(2-aminophenyl)methyl]thian-4-ol?
4-[(2-aminophenyl)methyl]thian-4-ol has a molecular weight of 223.34 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methyl]thian-4-ol is sourced from PubChem (CID 105481144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).