O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate

C8H14O2S2 — CID 101453401

IUPACO-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate
SMILESCOC(=S)SCC(=O)C(C)(C)C
InChIInChI=1S/C8H14O2S2/c1-8(2,3)6(9)5-12-7(11)10-4/h5H2,1-4H3
InChIKeyACVFQHHHRWYEGU-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.27
Rot. Bonds2

About O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate

O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate (PubChem CID 101453401) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate
PubChem CID101453401
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC NameO-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate
SMILESCOC(=S)SCC(=O)C(C)(C)C
InChIInChI=1S/C8H14O2S2/c1-8(2,3)6(9)5-12-7(11)10-4/h5H2,1-4H3
InChIKeyACVFQHHHRWYEGU-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.27
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

methyl 4,4-dimethyl-3-oxopentanedithioate
CID 125492406
2-[(2-methylpropan-2-yl)oxycarbothioylsulfanyl]acetic acid
CID 59238028
(3,3-dimethyl-2-oxobutyl) 4-methylpiperazin-4-ium-1-carbodithioate
CID 9457153
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
1-(2-hydroxyethylsulfanyl)-3,3-dimethylbutan-2-one
CID 43225024
1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione
CID 87103469
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
2,2,6-trimethyl-6-trimethylsilyloxyheptane-3,5-dione
CID 22253512
O-methyl 2-ethylsulfanylethylsulfanylmethanethioate
CID 126992841

Frequently Asked Questions

What is the IUPAC name of O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate?
The IUPAC name of O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate (CID 101453401) is O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate.
What is the SMILES notation for O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate?
The canonical SMILES for O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate is COC(=S)SCC(=O)C(C)(C)C.
What is the InChIKey of O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate?
The InChIKey is ACVFQHHHRWYEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-8(2,3)6(9)5-12-7(11)10-4/h5H2,1-4H3.
What are the key properties of O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate?
O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate has a molecular weight of 206.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate is sourced from PubChem (CID 101453401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).