1,1-dioxothiane-3-thiol

C5H10O2S2 — CID 63909678

IUPAC1,1-dioxothiane-3-thiol
SMILESO=S1(=O)CCCC(S)C1
InChIInChI=1S/C5H10O2S2/c6-9(7)3-1-2-5(8)4-9/h5,8H,1-4H2
InChIKeyIGVMTMVYSOTFPA-UHFFFAOYSA-N
MW166.27 g/mol
LogP0.49
Rot. Bonds

About 1,1-dioxothiane-3-thiol

1,1-dioxothiane-3-thiol (PubChem CID 63909678) has the molecular formula C5H10O2S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1,1-dioxothiane-3-thiol.

Molecular Properties

Compound Name1,1-dioxothiane-3-thiol
PubChem CID63909678
Molecular FormulaC5H10O2S2
Molecular Weight166.27 g/mol
Exact Mass166.01
IUPAC Name1,1-dioxothiane-3-thiol
SMILESO=S1(=O)CCCC(S)C1
InChIInChI=1S/C5H10O2S2/c6-9(7)3-1-2-5(8)4-9/h5,8H,1-4H2
InChIKeyIGVMTMVYSOTFPA-UHFFFAOYSA-N
XLogP0.49
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothiane-3-thiol?
The IUPAC name of 1,1-dioxothiane-3-thiol (CID 63909678) is 1,1-dioxothiane-3-thiol.
What is the SMILES notation for 1,1-dioxothiane-3-thiol?
The canonical SMILES for 1,1-dioxothiane-3-thiol is O=S1(=O)CCCC(S)C1.
What is the InChIKey of 1,1-dioxothiane-3-thiol?
The InChIKey is IGVMTMVYSOTFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S2/c6-9(7)3-1-2-5(8)4-9/h5,8H,1-4H2.
What are the key properties of 1,1-dioxothiane-3-thiol?
1,1-dioxothiane-3-thiol has a molecular weight of 166.27 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiane-3-thiol is sourced from PubChem (CID 63909678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).