[(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane

C42H54S3 — CID 139439788

About [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane

[(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane (PubChem CID 139439788) has the molecular formula C42H54S3 and a molecular weight of 655.10 g/mol. Its IUPAC name is [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane.

Molecular Properties

• Compound Name: [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane
• PubChem CID: 139439788
• Molecular Formula: C42H54S3
• Molecular Weight: 655.10 g/mol
• Exact Mass: 654.34
• IUPAC Name: [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane
• SMILES: CS(C)(c1ccccc1)[C@H]1C[C@@H]1Cc1cc(C[C@H]2C[C@@H]2S(C)(C)c2ccccc2)cc(C[C@H]2C[C@@H]2S(C)(C)c2ccccc2)c1
• InChI: InChI=1S/C42H54S3/c1-43(2,37-16-10-7-11-17-37)40-28-34(40)25-31-22-32(26-35-29-41(35)44(3,4)38-18-12-8-13-19-38)24-33(23-31)27-36-30-42(36)45(5,6)39-20-14-9-15-21-39/h7-24,34-36,40-42H,25-30H2,1-6H3/t34-,35-,36-,40-,41-,42-/m0/s1
• InChIKey: VIFJUGJSEBRNJE-DVKBAPAXSA-N
• XLogP: 10.85
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.10
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane?

The IUPAC name of [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane (CID 139439788) is [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane.

What is the SMILES notation for [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane?

The canonical SMILES for [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane is CS(C)(c1ccccc1)[C@H]1C[C@@H]1Cc1cc(C[C@H]2C[C@@H]2S(C)(C)c2ccccc2)cc(C[C@H]2C[C@@H]2S(C)(C)c2ccccc2)c1.

What is the InChIKey of [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane?

The InChIKey is VIFJUGJSEBRNJE-DVKBAPAXSA-N. The full InChI is InChI=1S/C42H54S3/c1-43(2,37-16-10-7-11-17-37)40-28-34(40)25-31-22-32(26-35-29-41(35)44(3,4)38-18-12-8-13-19-38)24-33(23-31)27-36-30-42(36)45(5,6)39-20-14-9-15-21-39/h7-24,34-36,40-42H,25-30H2,1-6H3/t34-,35-,36-,40-,41-,42-/m0/s1.

What are the key properties of [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane?

[(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane has a molecular weight of 655.10 g/mol, XLogP of 10.85, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[[3,5-bis[[(1S,2S)-2-[dimethyl(phenyl)-λ4-sulfanyl]cyclopropyl]methyl]phenyl]methyl]cyclopropyl]-dimethyl-phenyl-λ4-sulfane is sourced from PubChem (CID 139439788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).