1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene

C28H29NO2S — CID 11070291

IUPAC1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(S[C@@]2(Cc3ccccc3)C[C@@H]2CCC/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H29NO2S/c1-22-12-18-27(19-13-22)32-28(20-24-9-5-2-6-10-24)21-25(28)11-7-3-4-8-23-14-16-26(17-15-23)29(30)31/h2,4-6,8-10,12-19,25H,3,7,11,20-21H2,1H3/b8-4+/t25-,28-/m0/s1
InChIKeyJODREEGWYGOOAV-QKONWTENSA-N
MW443.61 g/mol
LogP7.88
Rot. Bonds10

About 1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene

1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene (PubChem CID 11070291) has the molecular formula C28H29NO2S and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene
PubChem CID11070291
Molecular FormulaC28H29NO2S
Molecular Weight443.61 g/mol
Exact Mass443.19
IUPAC Name1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(S[C@@]2(Cc3ccccc3)C[C@@H]2CCC/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H29NO2S/c1-22-12-18-27(19-13-22)32-28(20-24-9-5-2-6-10-24)21-25(28)11-7-3-4-8-23-14-16-26(17-15-23)29(30)31/h2,4-6,8-10,12-19,25H,3,7,11,20-21H2,1H3/b8-4+/t25-,28-/m0/s1
InChIKeyJODREEGWYGOOAV-QKONWTENSA-N
XLogP7.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene 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 1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene (CID 11070291) is 1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene is Cc1ccc(S[C@@]2(Cc3ccccc3)C[C@@H]2CCC/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene?
The InChIKey is JODREEGWYGOOAV-QKONWTENSA-N. The full InChI is InChI=1S/C28H29NO2S/c1-22-12-18-27(19-13-22)32-28(20-24-9-5-2-6-10-24)21-25(28)11-7-3-4-8-23-14-16-26(17-15-23)29(30)31/h2,4-6,8-10,12-19,25H,3,7,11,20-21H2,1H3/b8-4+/t25-,28-/m0/s1.
What are the key properties of 1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene?
1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene has a molecular weight of 443.61 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-1-benzyl-2-[(E)-5-(4-nitrophenyl)pent-4-enyl]cyclopropyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 11070291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).