O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate

C7H10O2S3 — CID 135045455

IUPACO-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate
SMILESCCOC(=S)SC1CCSC1=O
InChIInChI=1S/C7H10O2S3/c1-2-9-7(10)12-5-3-4-11-6(5)8/h5H,2-4H2,1H3
InChIKeyWKWJIVIHEWUAMQ-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.07
Rot. Bonds2

About O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate

O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate (PubChem CID 135045455) has the molecular formula C7H10O2S3 and a molecular weight of 222.36 g/mol. Its IUPAC name is O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate
PubChem CID135045455
Molecular FormulaC7H10O2S3
Molecular Weight222.36 g/mol
Exact Mass221.98
IUPAC NameO-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate
SMILESCCOC(=S)SC1CCSC1=O
InChIInChI=1S/C7H10O2S3/c1-2-9-7(10)12-5-3-4-11-6(5)8/h5H,2-4H2,1H3
InChIKeyWKWJIVIHEWUAMQ-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate (CID 135045455) is O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate is CCOC(=S)SC1CCSC1=O.
What is the InChIKey of O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate?
The InChIKey is WKWJIVIHEWUAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S3/c1-2-9-7(10)12-5-3-4-11-6(5)8/h5H,2-4H2,1H3.
What are the key properties of O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate?
O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate has a molecular weight of 222.36 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (2-oxothiolan-3-yl)sulfanylmethanethioate is sourced from PubChem (CID 135045455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).