O-ethyl 2-sulfanylidenepropanethioate

C5H8OS2 — CID 54248327

IUPACO-ethyl 2-sulfanylidenepropanethioate
SMILESCCOC(=S)C(C)=S
InChIInChI=1S/C5H8OS2/c1-3-6-5(8)4(2)7/h3H2,1-2H3
InChIKeyYKVOMRXPPJOKPQ-UHFFFAOYSA-N
MW148.25 g/mol
LogP1.74
Rot. Bonds2

About O-ethyl 2-sulfanylidenepropanethioate

O-ethyl 2-sulfanylidenepropanethioate (PubChem CID 54248327) has the molecular formula C5H8OS2 and a molecular weight of 148.25 g/mol. Its IUPAC name is O-ethyl 2-sulfanylidenepropanethioate.

Molecular Properties

Compound NameO-ethyl 2-sulfanylidenepropanethioate
PubChem CID54248327
Molecular FormulaC5H8OS2
Molecular Weight148.25 g/mol
Exact Mass148.00
IUPAC NameO-ethyl 2-sulfanylidenepropanethioate
SMILESCCOC(=S)C(C)=S
InChIInChI=1S/C5H8OS2/c1-3-6-5(8)4(2)7/h3H2,1-2H3
InChIKeyYKVOMRXPPJOKPQ-UHFFFAOYSA-N
XLogP1.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethoxymethanedithioic acid
CID 8823
ethoxymethanedithioic acid;nickel
CID 54611890
bis(ethoxymethanedithioic acid);sulfane
CID 88801631
lithium ethoxymethanedithioate
CID 23681493
tetrakis(ethoxymethanedithioic acid);sulfane
CID 173034920
chromium(3+);tris(ethoxymethanedithioate)
CID 18626808
CID 131880811
CID 131880811
bis(ethoxymethanedithioate);palladium(2+)
CID 15779435
bis(ethoxymethanedithioic acid);ruthenium(2+)
CID 50910321
tris(ethoxymethanedithioate);nickel(3+)
CID 135393664
bis(ethoxymethanedithioate);platinum-191(2+)
CID 10048477
copper bis(ethoxymethanedithioate)
CID 13403244

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-sulfanylidenepropanethioate?
The IUPAC name of O-ethyl 2-sulfanylidenepropanethioate (CID 54248327) is O-ethyl 2-sulfanylidenepropanethioate.
What is the SMILES notation for O-ethyl 2-sulfanylidenepropanethioate?
The canonical SMILES for O-ethyl 2-sulfanylidenepropanethioate is CCOC(=S)C(C)=S.
What is the InChIKey of O-ethyl 2-sulfanylidenepropanethioate?
The InChIKey is YKVOMRXPPJOKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS2/c1-3-6-5(8)4(2)7/h3H2,1-2H3.
What are the key properties of O-ethyl 2-sulfanylidenepropanethioate?
O-ethyl 2-sulfanylidenepropanethioate has a molecular weight of 148.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-sulfanylidenepropanethioate is sourced from PubChem (CID 54248327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).