(3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione

C35H34N2O2S — CID 153158155

IUPAC(3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione
SMILESS=C1NC(c2ccccc2)(c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2C(c2ccccc2)(c2ccccc2)N1
InChIInChI=1S/C35H34N2O2S/c40-32-36-34(26-16-6-1-7-17-26,27-18-8-2-9-19-27)30-31(39-33(38-30)24-14-5-15-25-33)35(37-32,28-20-10-3-11-21-28)29-22-12-4-13-23-29/h1-4,6-13,16-23,30-31H,5,14-15,24-25H2,(H2,36,37,40)/t30-,31-/m1/s1
InChIKeyWBUVUEFIMYFSKY-FIRIVFDPSA-N
MW546.74 g/mol
LogP6.80
Rot. Bonds4

About (3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione

(3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione (PubChem CID 153158155) has the molecular formula C35H34N2O2S and a molecular weight of 546.74 g/mol. Its IUPAC name is (3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione.

Molecular Properties

Compound Name(3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione
PubChem CID153158155
Molecular FormulaC35H34N2O2S
Molecular Weight546.74 g/mol
Exact Mass546.23
IUPAC Name(3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione
SMILESS=C1NC(c2ccccc2)(c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2C(c2ccccc2)(c2ccccc2)N1
InChIInChI=1S/C35H34N2O2S/c40-32-36-34(26-16-6-1-7-17-26,27-18-8-2-9-19-27)30-31(39-33(38-30)24-14-5-15-25-33)35(37-32,28-20-10-3-11-21-28)29-22-12-4-13-23-29/h1-4,6-13,16-23,30-31H,5,14-15,24-25H2,(H2,36,37,40)/t30-,31-/m1/s1
InChIKeyWBUVUEFIMYFSKY-FIRIVFDPSA-N
XLogP6.80
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione?
The IUPAC name of (3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione (CID 153158155) is (3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione.
What is the SMILES notation for (3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione?
The canonical SMILES for (3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione is S=C1NC(c2ccccc2)(c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2C(c2ccccc2)(c2ccccc2)N1.
What is the InChIKey of (3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione?
The InChIKey is WBUVUEFIMYFSKY-FIRIVFDPSA-N. The full InChI is InChI=1S/C35H34N2O2S/c40-32-36-34(26-16-6-1-7-17-26,27-18-8-2-9-19-27)30-31(39-33(38-30)24-14-5-15-25-33)35(37-32,28-20-10-3-11-21-28)29-22-12-4-13-23-29/h1-4,6-13,16-23,30-31H,5,14-15,24-25H2,(H2,36,37,40)/t30-,31-/m1/s1.
What are the key properties of (3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione?
(3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione has a molecular weight of 546.74 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-4,4,8,8-tetraphenylspiro[3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepine-2,1'-cyclohexane]-6-thione is sourced from PubChem (CID 153158155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).