3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one

C23H22O3S — CID 54681312

IUPAC3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(CC1CC1)SCc1ccccc1
InChIInChI=1S/C23H22O3S/c24-19-14-20(18-9-5-2-6-10-18)26-23(25)22(19)21(13-16-11-12-16)27-15-17-7-3-1-4-8-17/h1-10,14,16,21,24H,11-13,15H2
InChIKeyLXAMEVRKDQYJFB-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.79
Rot. Bonds7

About 3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one

3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one (PubChem CID 54681312) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is 3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
PubChem CID54681312
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)cc(O)c1C(CC1CC1)SCc1ccccc1
InChIInChI=1S/C23H22O3S/c24-19-14-20(18-9-5-2-6-10-18)26-23(25)22(19)21(13-16-11-12-16)27-15-17-7-3-1-4-8-17/h1-10,14,16,21,24H,11-13,15H2
InChIKeyLXAMEVRKDQYJFB-UHFFFAOYSA-N
XLogP5.79
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one (CID 54681312) is 3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one is O=c1oc(-c2ccccc2)cc(O)c1C(CC1CC1)SCc1ccccc1.
What is the InChIKey of 3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is LXAMEVRKDQYJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3S/c24-19-14-20(18-9-5-2-6-10-18)26-23(25)22(19)21(13-16-11-12-16)27-15-17-7-3-1-4-8-17/h1-10,14,16,21,24H,11-13,15H2.
What are the key properties of 3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one?
3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 378.49 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylsulfanyl-2-cyclopropylethyl)-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 54681312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).