[4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium

C28H29O2S+ — CID 169017688

IUPAC[4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
SMILESCC1C=CC(C(C)(C)OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C28H29O2S/c1-21-14-17-23(20-21)28(2,3)30-27(29)22-15-18-26(19-16-22)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,21,23H,20H2,1-3H3/q+1
InChIKeyRGTNUSCNIYRDCR-UHFFFAOYSA-N
MW429.61 g/mol
LogP6.93
Rot. Bonds6

About [4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium

[4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium (PubChem CID 169017688) has the molecular formula C28H29O2S+ and a molecular weight of 429.61 g/mol. Its IUPAC name is [4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
PubChem CID169017688
Molecular FormulaC28H29O2S+
Molecular Weight429.61 g/mol
Exact Mass429.19
IUPAC Name[4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
SMILESCC1C=CC(C(C)(C)OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C28H29O2S/c1-21-14-17-23(20-21)28(2,3)30-27(29)22-15-18-26(19-16-22)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,21,23H,20H2,1-3H3/q+1
InChIKeyRGTNUSCNIYRDCR-UHFFFAOYSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium with MolForge

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

Launch Full Analysis

Related Compounds

[3-[2-(2-bicyclo[2.2.1]hept-5-enyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017660
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164746595
2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate
CID 167315359
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
diphenyl-[4-(1-prop-1-ynylcyclopropyl)oxycarbonylphenyl]sulfanium
CID 169051444
[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
CID 162139404
CID 162139404
(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
CID 164747687

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium (CID 169017688) is [4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium is CC1C=CC(C(C)(C)OC(=O)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)C1.
What is the InChIKey of [4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
The InChIKey is RGTNUSCNIYRDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29O2S/c1-21-14-17-23(20-21)28(2,3)30-27(29)22-15-18-26(19-16-22)31(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-19,21,23H,20H2,1-3H3/q+1.
What are the key properties of [4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium?
[4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium has a molecular weight of 429.61 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylcyclopent-2-en-1-yl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169017688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).