[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate

C27H36O3S — CID 165416660

IUPAC[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate
SMILESC=CC[C@H](OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C27H36O3S/c1-9-10-25(31(29)22-13-11-20(8)12-14-22)30-27(28)26-23(18(4)5)15-21(17(2)3)16-24(26)19(6)7/h9,11-19,25H,1,10H2,2-8H3/t25-,31-/m1/s1
InChIKeyJUZMPJHJYINHQP-OOWIMERYSA-N
MW440.65 g/mol
LogP7.23
Rot. Bonds9

About [(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate

[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate (PubChem CID 165416660) has the molecular formula C27H36O3S and a molecular weight of 440.65 g/mol. Its IUPAC name is [(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate.

Molecular Properties

Compound Name[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate
PubChem CID165416660
Molecular FormulaC27H36O3S
Molecular Weight440.65 g/mol
Exact Mass440.24
IUPAC Name[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate
SMILESC=CC[C@H](OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C27H36O3S/c1-9-10-25(31(29)22-13-11-20(8)12-14-22)30-27(28)26-23(18(4)5)15-21(17(2)3)16-24(26)19(6)7/h9,11-19,25H,1,10H2,2-8H3/t25-,31-/m1/s1
InChIKeyJUZMPJHJYINHQP-OOWIMERYSA-N
XLogP7.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate 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 [(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate?
The IUPAC name of [(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate (CID 165416660) is [(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate.
What is the SMILES notation for [(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate?
The canonical SMILES for [(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate is C=CC[C@H](OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)[S@](=O)c1ccc(C)cc1.
What is the InChIKey of [(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate?
The InChIKey is JUZMPJHJYINHQP-OOWIMERYSA-N. The full InChI is InChI=1S/C27H36O3S/c1-9-10-25(31(29)22-13-11-20(8)12-14-22)30-27(28)26-23(18(4)5)15-21(17(2)3)16-24(26)19(6)7/h9,11-19,25H,1,10H2,2-8H3/t25-,31-/m1/s1.
What are the key properties of [(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate?
[(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate has a molecular weight of 440.65 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(R)-(4-methylphenyl)sulfinyl]but-3-enyl] 2,4,6-tri(propan-2-yl)benzoate is sourced from PubChem (CID 165416660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).