[(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium

C28H32N2OS — CID 175691703

IUPAC[(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N1CC2(CN(C(c3ccccc3)c3ccccc3)C2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H32N2OS/c1-27(2,3)32(31)30-21-28(26(30)24-17-11-6-12-18-24)19-29(20-28)25(22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-18,25-26H,19-21H2,1-3H3/t26-,32?/m0/s1
InChIKeyLSFTYHVKBJNQSU-RNWYOQHESA-N
MW444.64 g/mol
LogP5.60
Rot. Bonds5

About [(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium

[(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium (PubChem CID 175691703) has the molecular formula C28H32N2OS and a molecular weight of 444.64 g/mol. Its IUPAC name is [(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium
PubChem CID175691703
Molecular FormulaC28H32N2OS
Molecular Weight444.64 g/mol
Exact Mass444.22
IUPAC Name[(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N1CC2(CN(C(c3ccccc3)c3ccccc3)C2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H32N2OS/c1-27(2,3)32(31)30-21-28(26(30)24-17-11-6-12-18-24)19-29(20-28)25(22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-18,25-26H,19-21H2,1-3H3/t26-,32?/m0/s1
InChIKeyLSFTYHVKBJNQSU-RNWYOQHESA-N
XLogP5.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium?
The IUPAC name of [(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium (CID 175691703) is [(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium?
The canonical SMILES for [(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N1CC2(CN(C(c3ccccc3)c3ccccc3)C2)[C@@H]1c1ccccc1.
What is the InChIKey of [(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium?
The InChIKey is LSFTYHVKBJNQSU-RNWYOQHESA-N. The full InChI is InChI=1S/C28H32N2OS/c1-27(2,3)32(31)30-21-28(26(30)24-17-11-6-12-18-24)19-29(20-28)25(22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-18,25-26H,19-21H2,1-3H3/t26-,32?/m0/s1.
What are the key properties of [(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium?
[(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium has a molecular weight of 444.64 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-benzhydryl-3-phenyl-2,6-diazaspiro[3.3]heptan-2-yl]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175691703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).