1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate

C29H38O6S — CID 159874126

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate (PubChem CID 159874126) has the molecular formula C29H38O6S and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate
• PubChem CID: 159874126
• Molecular Formula: C29H38O6S
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.24
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate
• SMILES: CC[C@@H](C)CO.O.O.O=C(Cc1cccc(-c2ccc(S)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H]
• InChI: InChI=1S/C24H20O3S.C5H12O.2H2O.H2/c25-23(24(10-11-24)19-6-9-21-22(14-19)27-15-26-21)13-16-2-1-3-18(12-16)17-4-7-20(28)8-5-17;1-3-5(2)4-6;;;/h1-9,12,14,28H,10-11,13,15H2;5-6H,3-4H2,1-2H3;2*1H2;1H/t;5-;;;/m.1.../s1
• InChIKey: RYBRQNOOHTXWDY-QWDPUZEJSA-N
• XLogP: 4.84
• TPSA: 118.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate (CID 159874126) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate is CC[C@@H](C)CO.O.O.O=C(Cc1cccc(-c2ccc(S)cc2)c1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate?

The InChIKey is RYBRQNOOHTXWDY-QWDPUZEJSA-N. The full InChI is InChI=1S/C24H20O3S.C5H12O.2H2O.H2/c25-23(24(10-11-24)19-6-9-21-22(14-19)27-15-26-21)13-16-2-1-3-18(12-16)17-4-7-20(28)8-5-17;1-3-5(2)4-6;;;/h1-9,12,14,28H,10-11,13,15H2;5-6H,3-4H2,1-2H3;2*1H2;1H/t;5-;;;/m.1.../s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate has a molecular weight of 514.68 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate is sourced from PubChem (CID 159874126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).