S-methyl 3,3-bis(methylsulfinyl)propanethioate

C6H12O3S3 — CID 13209765

IUPACS-methyl 3,3-bis(methylsulfinyl)propanethioate
SMILESCSC(=O)CC(S(C)=O)S(C)=O
InChIInChI=1S/C6H12O3S3/c1-10-5(7)4-6(11(2)8)12(3)9/h6H,4H2,1-3H3
InChIKeyHLACGIQHWRQBKY-UHFFFAOYSA-N
MW228.36 g/mol
LogP0.35
Rot. Bonds4

About S-methyl 3,3-bis(methylsulfinyl)propanethioate

S-methyl 3,3-bis(methylsulfinyl)propanethioate (PubChem CID 13209765) has the molecular formula C6H12O3S3 and a molecular weight of 228.36 g/mol. Its IUPAC name is S-methyl 3,3-bis(methylsulfinyl)propanethioate.

Molecular Properties

Compound NameS-methyl 3,3-bis(methylsulfinyl)propanethioate
PubChem CID13209765
Molecular FormulaC6H12O3S3
Molecular Weight228.36 g/mol
Exact Mass227.99
IUPAC NameS-methyl 3,3-bis(methylsulfinyl)propanethioate
SMILESCSC(=O)CC(S(C)=O)S(C)=O
InChIInChI=1S/C6H12O3S3/c1-10-5(7)4-6(11(2)8)12(3)9/h6H,4H2,1-3H3
InChIKeyHLACGIQHWRQBKY-UHFFFAOYSA-N
XLogP0.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-methyl 2-methylsulfanylethanethioate
CID 12570610
(2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride
CID 171382737
3-methylsulfanyl-3-oxopropanoic acid
CID 54321051
[(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate
CID 102040345
S-methyl (3S)-3-aminoheptanethioate
CID 134572409
S-methyl 2-iodoethanethioate
CID 15145875
4-methylsulfanyl-2,4-dioxobutanoic acid
CID 123205508
2,3-bis(methylsulfanyl)propanoic acid
CID 88571784
4-methylpentan-2-one;methylsulfinylmethane
CID 87495455
methylsulfanylethane;sulfur trioxide
CID 159085380
3-methylsulfanylbutanoyl chloride
CID 13041005
3-methyl-4-methylsulfanylbutanoic acid
CID 59946362

Frequently Asked Questions

What is the IUPAC name of S-methyl 3,3-bis(methylsulfinyl)propanethioate?
The IUPAC name of S-methyl 3,3-bis(methylsulfinyl)propanethioate (CID 13209765) is S-methyl 3,3-bis(methylsulfinyl)propanethioate.
What is the SMILES notation for S-methyl 3,3-bis(methylsulfinyl)propanethioate?
The canonical SMILES for S-methyl 3,3-bis(methylsulfinyl)propanethioate is CSC(=O)CC(S(C)=O)S(C)=O.
What is the InChIKey of S-methyl 3,3-bis(methylsulfinyl)propanethioate?
The InChIKey is HLACGIQHWRQBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S3/c1-10-5(7)4-6(11(2)8)12(3)9/h6H,4H2,1-3H3.
What are the key properties of S-methyl 3,3-bis(methylsulfinyl)propanethioate?
S-methyl 3,3-bis(methylsulfinyl)propanethioate has a molecular weight of 228.36 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3,3-bis(methylsulfinyl)propanethioate is sourced from PubChem (CID 13209765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).