4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione

C12H11NOS — CID 59755579

IUPAC4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione
SMILESC=C(C)c1oc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C12H11NOS/c1-8(2)11-10(13-12(15)14-11)9-6-4-3-5-7-9/h3-7H,1H2,2H3,(H,13,15)
InChIKeyASGIVZCPWPYFOP-UHFFFAOYSA-N
MW217.29 g/mol
LogP4.04
Rot. Bonds2

About 4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione

4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione (PubChem CID 59755579) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione
PubChem CID59755579
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione
SMILESC=C(C)c1oc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C12H11NOS/c1-8(2)11-10(13-12(15)14-11)9-6-4-3-5-7-9/h3-7H,1H2,2H3,(H,13,15)
InChIKeyASGIVZCPWPYFOP-UHFFFAOYSA-N
XLogP4.04
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione (CID 59755579) is 4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione is C=C(C)c1oc(=S)[nH]c1-c1ccccc1.
What is the InChIKey of 4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione?
The InChIKey is ASGIVZCPWPYFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-8(2)11-10(13-12(15)14-11)9-6-4-3-5-7-9/h3-7H,1H2,2H3,(H,13,15).
What are the key properties of 4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione?
4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione has a molecular weight of 217.29 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-prop-1-en-2-yl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 59755579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).