3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide

C8H14O4S4 — CID 2831223

IUPAC3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(SSC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C8H14O4S4/c9-15(10)3-1-7(5-15)13-14-8-2-4-16(11,12)6-8/h7-8H,1-6H2
InChIKeyPYOZDCAZDVXIHX-UHFFFAOYSA-N
MW302.46 g/mol
LogP0.74
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide

3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide (PubChem CID 2831223) has the molecular formula C8H14O4S4 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide
PubChem CID2831223
Molecular FormulaC8H14O4S4
Molecular Weight302.46 g/mol
Exact Mass301.98
IUPAC Name3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(SSC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C8H14O4S4/c9-15(10)3-1-7(5-15)13-14-8-2-4-16(11,12)6-8/h7-8H,1-6H2
InChIKeyPYOZDCAZDVXIHX-UHFFFAOYSA-N
XLogP0.74
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide (CID 2831223) is 3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide is O=S1(=O)CCC(SSC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide?
The InChIKey is PYOZDCAZDVXIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S4/c9-15(10)3-1-7(5-15)13-14-8-2-4-16(11,12)6-8/h7-8H,1-6H2.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide?
3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide has a molecular weight of 302.46 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)disulfanyl]thiolane 1,1-dioxide is sourced from PubChem (CID 2831223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).