O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate

C7H12O4S3 — CID 142750039

IUPACO-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)CS(C)(=O)=O
InChIInChI=1S/C7H12O4S3/c1-3-11-7(12)13-4-6(8)5-14(2,9)10/h3-5H2,1-2H3
InChIKeyHNZIWLRFMDVCMK-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.65
Rot. Bonds5

About O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate

O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate (PubChem CID 142750039) has the molecular formula C7H12O4S3 and a molecular weight of 256.37 g/mol. Its IUPAC name is O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate
PubChem CID142750039
Molecular FormulaC7H12O4S3
Molecular Weight256.37 g/mol
Exact Mass255.99
IUPAC NameO-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)CS(C)(=O)=O
InChIInChI=1S/C7H12O4S3/c1-3-11-7(12)13-4-6(8)5-14(2,9)10/h3-5H2,1-2H3
InChIKeyHNZIWLRFMDVCMK-UHFFFAOYSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethoxycarbothioylsulfanylmethanesulfonate
CID 23517443
(sulfodisulfanyl)carbothioyloxyethane
CID 101073941
O-ethyl ethylsulfanylmethanethioate;propanoic acid
CID 175095142
ethyl 4-(2-ethoxycarbothioylsulfanylacetyl)piperazine-1-carboxylate
CID 10860189
[(2-ethoxycarbothioylsulfanylacetyl)-methylamino] acetate
CID 87813381
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
O-ethyl (2-morpholin-4-yl-2-oxoethyl)sulfanylmethanethioate
CID 44543254
CID 174427975
CID 174427975
O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate
CID 162399422
ethyl 2-(2-methylsulfonylethylsulfanyl)acetate
CID 60672364
3-[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethoxycarbothioylsulfanylacetyl)oxy-2-[(2-ethoxycarbothioylsulfanylacetyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoic acid
CID 102139151
O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate
CID 102507259

Frequently Asked Questions

What is the IUPAC name of O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate (CID 142750039) is O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate is CCOC(=S)SCC(=O)CS(C)(=O)=O.
What is the InChIKey of O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate?
The InChIKey is HNZIWLRFMDVCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S3/c1-3-11-7(12)13-4-6(8)5-14(2,9)10/h3-5H2,1-2H3.
What are the key properties of O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate?
O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate has a molecular weight of 256.37 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (3-methylsulfonyl-2-oxopropyl)sulfanylmethanethioate is sourced from PubChem (CID 142750039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).