4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol

C13H13NOS — CID 170479089

IUPAC4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol
SMILESSCCC=Cc1ccc(-c2ccno2)cc1
InChIInChI=1S/C13H13NOS/c16-10-2-1-3-11-4-6-12(7-5-11)13-8-9-14-15-13/h1,3-9,16H,2,10H2
InChIKeyHRKIRBWCRXFNJW-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.67
Rot. Bonds4

About 4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol

4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol (PubChem CID 170479089) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol
PubChem CID170479089
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol
SMILESSCCC=Cc1ccc(-c2ccno2)cc1
InChIInChI=1S/C13H13NOS/c16-10-2-1-3-11-4-6-12(7-5-11)13-8-9-14-15-13/h1,3-9,16H,2,10H2
InChIKeyHRKIRBWCRXFNJW-UHFFFAOYSA-N
XLogP3.67
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol (CID 170479089) is 4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol is SCCC=Cc1ccc(-c2ccno2)cc1.
What is the InChIKey of 4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol?
The InChIKey is HRKIRBWCRXFNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c16-10-2-1-3-11-4-6-12(7-5-11)13-8-9-14-15-13/h1,3-9,16H,2,10H2.
What are the key properties of 4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol?
4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol has a molecular weight of 231.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2-oxazol-5-yl)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170479089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).