methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate

C9H16O4S — CID 101497185

IUPACmethyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
SMILESCC[C@@H]1CCCS(=O)(=O)[C@@H]1C(=O)OC
InChIInChI=1S/C9H16O4S/c1-3-7-5-4-6-14(11,12)8(7)9(10)13-2/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyPLDRSEPJWWZVKC-SFYZADRCSA-N
MW220.29 g/mol
LogP0.76
Rot. Bonds2

About methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate

methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate (PubChem CID 101497185) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
PubChem CID101497185
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Namemethyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
SMILESCC[C@@H]1CCCS(=O)(=O)[C@@H]1C(=O)OC
InChIInChI=1S/C9H16O4S/c1-3-7-5-4-6-14(11,12)8(7)9(10)13-2/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyPLDRSEPJWWZVKC-SFYZADRCSA-N
XLogP0.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192460
tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192463
Methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate
CID 134929553
Methyl 4-fluoro-1,1-dioxothiane-3-carboxylate
CID 84781145
Methyl 4-(cyclopropylmethyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84812424
Methyl 3,3-difluoro-4-(2-methylpropyl)-1,1-dioxothiane-4-carboxylate
CID 84813118
Methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84813121
Methyl 3-butyl-4,4-difluoro-1,1-dioxothiane-3-carboxylate
CID 84813125
Methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate
CID 84816033
Methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate
CID 105481724
Methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate
CID 105481726
Methyl 2-(1,1-dioxothian-4-yl)-2-fluoroacetate
CID 105481727

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate (CID 101497185) is methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate is CC[C@@H]1CCCS(=O)(=O)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate?
The InChIKey is PLDRSEPJWWZVKC-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16O4S/c1-3-7-5-4-6-14(11,12)8(7)9(10)13-2/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate?
methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate has a molecular weight of 220.29 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate is sourced from PubChem (CID 101497185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).