3-phenylpropan-1-ol;1,2-thiazol-4-one

C12H15NO2S — CID 174621382

IUPAC3-phenylpropan-1-ol;1,2-thiazol-4-one
SMILESO=C1C=NSC1.OCCCc1ccccc1
InChIInChI=1S/C9H12O.C3H3NOS/c10-8-4-7-9-5-2-1-3-6-9;5-3-1-4-6-2-3/h1-3,5-6,10H,4,7-8H2;1H,2H2
InChIKeyTUFANPSCSHDAIC-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.90
Rot. Bonds3

About 3-phenylpropan-1-ol;1,2-thiazol-4-one

3-phenylpropan-1-ol;1,2-thiazol-4-one (PubChem CID 174621382) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-phenylpropan-1-ol;1,2-thiazol-4-one.

Molecular Properties

Compound Name3-phenylpropan-1-ol;1,2-thiazol-4-one
PubChem CID174621382
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-phenylpropan-1-ol;1,2-thiazol-4-one
SMILESO=C1C=NSC1.OCCCc1ccccc1
InChIInChI=1S/C9H12O.C3H3NOS/c10-8-4-7-9-5-2-1-3-6-9;5-3-1-4-6-2-3/h1-3,5-6,10H,4,7-8H2;1H,2H2
InChIKeyTUFANPSCSHDAIC-UHFFFAOYSA-N
XLogP1.90
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropan-1-ol;1,2-thiazol-4-one?
The IUPAC name of 3-phenylpropan-1-ol;1,2-thiazol-4-one (CID 174621382) is 3-phenylpropan-1-ol;1,2-thiazol-4-one.
What is the SMILES notation for 3-phenylpropan-1-ol;1,2-thiazol-4-one?
The canonical SMILES for 3-phenylpropan-1-ol;1,2-thiazol-4-one is O=C1C=NSC1.OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropan-1-ol;1,2-thiazol-4-one?
The InChIKey is TUFANPSCSHDAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C3H3NOS/c10-8-4-7-9-5-2-1-3-6-9;5-3-1-4-6-2-3/h1-3,5-6,10H,4,7-8H2;1H,2H2.
What are the key properties of 3-phenylpropan-1-ol;1,2-thiazol-4-one?
3-phenylpropan-1-ol;1,2-thiazol-4-one has a molecular weight of 237.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropan-1-ol;1,2-thiazol-4-one is sourced from PubChem (CID 174621382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).