O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate

C7H12O3S3 — CID 167246370

IUPACO-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate
SMILESCSC(=S)OC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H12O3S3/c1-12-7(11)10-6-2-4-13(8,9)5-3-6/h6H,2-5H2,1H3
InChIKeyIWZXTAOOZFVSCM-UHFFFAOYSA-N
MW240.37 g/mol
LogP1.23
Rot. Bonds1

About O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate

O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate (PubChem CID 167246370) has the molecular formula C7H12O3S3 and a molecular weight of 240.37 g/mol. Its IUPAC name is O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate
PubChem CID167246370
Molecular FormulaC7H12O3S3
Molecular Weight240.37 g/mol
Exact Mass239.99
IUPAC NameO-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate
SMILESCSC(=S)OC1CCS(=O)(=O)CC1
InChIInChI=1S/C7H12O3S3/c1-12-7(11)10-6-2-4-13(8,9)5-3-6/h6H,2-5H2,1H3
InChIKeyIWZXTAOOZFVSCM-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate?
The IUPAC name of O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate (CID 167246370) is O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate?
The canonical SMILES for O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate is CSC(=S)OC1CCS(=O)(=O)CC1.
What is the InChIKey of O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate?
The InChIKey is IWZXTAOOZFVSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S3/c1-12-7(11)10-6-2-4-13(8,9)5-3-6/h6H,2-5H2,1H3.
What are the key properties of O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate?
O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate has a molecular weight of 240.37 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1,1-dioxothian-4-yl) methylsulfanylmethanethioate is sourced from PubChem (CID 167246370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).