1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol

C16H17NOS — CID 134869646

IUPAC1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol
SMILESC=CC(O)C(Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C16H17NOS/c1-2-14(18)16(12-8-4-3-5-9-12)19-15-11-7-6-10-13(15)17/h2-11,14,16,18H,1,17H2
InChIKeyKSJCZYVSLIDAFX-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.65
Rot. Bonds5

About 1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol

1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol (PubChem CID 134869646) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol
PubChem CID134869646
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol
SMILESC=CC(O)C(Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C16H17NOS/c1-2-14(18)16(12-8-4-3-5-9-12)19-15-11-7-6-10-13(15)17/h2-11,14,16,18H,1,17H2
InChIKeyKSJCZYVSLIDAFX-UHFFFAOYSA-N
XLogP3.65
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol?
The IUPAC name of 1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol (CID 134869646) is 1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol.
What is the SMILES notation for 1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol?
The canonical SMILES for 1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol is C=CC(O)C(Sc1ccccc1N)c1ccccc1.
What is the InChIKey of 1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol?
The InChIKey is KSJCZYVSLIDAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-2-14(18)16(12-8-4-3-5-9-12)19-15-11-7-6-10-13(15)17/h2-11,14,16,18H,1,17H2.
What are the key properties of 1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol?
1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol has a molecular weight of 271.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)sulfanyl-1-phenylbut-3-en-2-ol is sourced from PubChem (CID 134869646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).