O-methyl 2-oxopropylsulfanylmethanethioate

C5H8O2S2 — CID 58079179

IUPACO-methyl 2-oxopropylsulfanylmethanethioate
SMILESCOC(=S)SCC(C)=O
InChIInChI=1S/C5H8O2S2/c1-4(6)3-9-5(8)7-2/h3H2,1-2H3
InChIKeyIDZWWDGMZOENDV-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.24
Rot. Bonds2

About O-methyl 2-oxopropylsulfanylmethanethioate

O-methyl 2-oxopropylsulfanylmethanethioate (PubChem CID 58079179) has the molecular formula C5H8O2S2 and a molecular weight of 164.25 g/mol. Its IUPAC name is O-methyl 2-oxopropylsulfanylmethanethioate.

Molecular Properties

Compound NameO-methyl 2-oxopropylsulfanylmethanethioate
PubChem CID58079179
Molecular FormulaC5H8O2S2
Molecular Weight164.25 g/mol
Exact Mass164.00
IUPAC NameO-methyl 2-oxopropylsulfanylmethanethioate
SMILESCOC(=S)SCC(C)=O
InChIInChI=1S/C5H8O2S2/c1-4(6)3-9-5(8)7-2/h3H2,1-2H3
InChIKeyIDZWWDGMZOENDV-UHFFFAOYSA-N
XLogP1.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-Acetonyl O-ethyl dithiocarbonate
CID 10976063
2-Propanone, 1,3-bis(methylthio)-
CID 181628
O-ethyl 3-oxobutan-2-ylsulfanylmethanethioate
CID 11159842
O-propan-2-yl 3-oxobutan-2-ylsulfanylmethanethioate
CID 16733129
O-ethyl (3-ethoxycarbothioylsulfanyl-2-oxopropyl)sulfanylmethanethioate
CID 305821
O-propan-2-yl 2-oxopropylsulfanylmethanethioate
CID 308211
Yclumwafkojldc-uhfffaoysa-
CID 12592612
O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate
CID 10583981
Ethyl 2-oxopropanedithioate
CID 14268911
1-[Methyl(methylidene)-lambda4-sulfanyl]propan-2-one
CID 20671976
3-Methylsulfanyl-2-oxopropanethial
CID 53758736
4-[Methyl(oxomethylidene)-lambda4-sulfanyl]butan-2-one
CID 54470083

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-oxopropylsulfanylmethanethioate?
The IUPAC name of O-methyl 2-oxopropylsulfanylmethanethioate (CID 58079179) is O-methyl 2-oxopropylsulfanylmethanethioate.
What is the SMILES notation for O-methyl 2-oxopropylsulfanylmethanethioate?
The canonical SMILES for O-methyl 2-oxopropylsulfanylmethanethioate is COC(=S)SCC(C)=O.
What is the InChIKey of O-methyl 2-oxopropylsulfanylmethanethioate?
The InChIKey is IDZWWDGMZOENDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S2/c1-4(6)3-9-5(8)7-2/h3H2,1-2H3.
What are the key properties of O-methyl 2-oxopropylsulfanylmethanethioate?
O-methyl 2-oxopropylsulfanylmethanethioate has a molecular weight of 164.25 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-oxopropylsulfanylmethanethioate is sourced from PubChem (CID 58079179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).