3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol

C12H19NOS — CID 107770408

IUPAC3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCCc1ccc(N)cc1
InChIInChI=1S/C12H19NOS/c1-9(14)10(2)15-8-7-11-3-5-12(13)6-4-11/h3-6,9-10,14H,7-8,13H2,1-2H3
InChIKeyULYZJKFFBFWKDR-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.31
Rot. Bonds5

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

3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol (PubChem CID 107770408) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol
PubChem CID107770408
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCCc1ccc(N)cc1
InChIInChI=1S/C12H19NOS/c1-9(14)10(2)15-8-7-11-3-5-12(13)6-4-11/h3-6,9-10,14H,7-8,13H2,1-2H3
InChIKeyULYZJKFFBFWKDR-UHFFFAOYSA-N
XLogP2.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol?
The IUPAC name of 3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol (CID 107770408) is 3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol is CC(O)C(C)SCCc1ccc(N)cc1.
What is the InChIKey of 3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol?
The InChIKey is ULYZJKFFBFWKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9(14)10(2)15-8-7-11-3-5-12(13)6-4-11/h3-6,9-10,14H,7-8,13H2,1-2H3.
What are the key properties of 3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol?
3-[2-(4-aminophenyl)ethylsulfanyl]butan-2-ol has a molecular weight of 225.36 g/mol, XLogP of 2.31, 5 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]butan-2-ol is sourced from PubChem (CID 107770408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).