3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane

C32H30S4 — CID 13207735

IUPAC3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane
SMILESc1ccc(C2(c3ccccc3)SCCC2SSC2CCSC2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H30S4/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29(21-23-33-31)35-36-30-22-24-34-32(30,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2
InChIKeyAFNZADYEGVUIQI-UHFFFAOYSA-N
MW542.86 g/mol
LogP9.27
Rot. Bonds7

About 3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane

3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane (PubChem CID 13207735) has the molecular formula C32H30S4 and a molecular weight of 542.86 g/mol. Its IUPAC name is 3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane.

Molecular Properties

Compound Name3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane
PubChem CID13207735
Molecular FormulaC32H30S4
Molecular Weight542.86 g/mol
Exact Mass542.12
IUPAC Name3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane
SMILESc1ccc(C2(c3ccccc3)SCCC2SSC2CCSC2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H30S4/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29(21-23-33-31)35-36-30-22-24-34-32(30,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2
InChIKeyAFNZADYEGVUIQI-UHFFFAOYSA-N
XLogP9.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.86
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane?
The IUPAC name of 3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane (CID 13207735) is 3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane.
What is the SMILES notation for 3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane?
The canonical SMILES for 3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane is c1ccc(C2(c3ccccc3)SCCC2SSC2CCSC2(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane?
The InChIKey is AFNZADYEGVUIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30S4/c1-5-13-25(14-6-1)31(26-15-7-2-8-16-26)29(21-23-33-31)35-36-30-22-24-34-32(30,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2.
What are the key properties of 3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane?
3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane has a molecular weight of 542.86 g/mol, XLogP of 9.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane is sourced from PubChem (CID 13207735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).