methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate

C13H16O4S — CID 101497181

IUPACmethyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)CCCS1(=O)=O
InChIInChI=1S/C13H16O4S/c1-17-13(14)12-11(8-5-9-18(12,15)16)10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyAHWNBGSYJVDQFK-RYUDHWBXSA-N
MW268.33 g/mol
LogP1.52
Rot. Bonds2

About methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate

methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate (PubChem CID 101497181) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate
PubChem CID101497181
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)CCCS1(=O)=O
InChIInChI=1S/C13H16O4S/c1-17-13(14)12-11(8-5-9-18(12,15)16)10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyAHWNBGSYJVDQFK-RYUDHWBXSA-N
XLogP1.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 6-benzylsulfonylcyclohexene-1-carboxylate
CID 22026135
2-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-alpha-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422762
2-beta-Carbomethoxy-3-alpha-(4-iodophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422768
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422773
2-beta-Carbomethoxy-3-beta-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
2-beta-Carbomethoxy-3-beta-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422778
2-beta-Carbomethoxy-3-beta-(4-iodophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422782
methyl (2R,3S)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422785
2-beta-Carbomethoxy-3-alpha-phenyl-8-oxo-8-thiabicyclo[3.2.1]octane
CID 44422790
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-oxo-8lambda4-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422795
Ethyl 6-(1-phenylethylsulfonyl)cyclohexene-1-carboxylate
CID 44593511

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate (CID 101497181) is methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate is COC(=O)[C@@H]1[C@H](c2ccccc2)CCCS1(=O)=O.
What is the InChIKey of methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate?
The InChIKey is AHWNBGSYJVDQFK-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16O4S/c1-17-13(14)12-11(8-5-9-18(12,15)16)10-6-3-2-4-7-10/h2-4,6-7,11-12H,5,8-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate?
methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate has a molecular weight of 268.33 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1,1-dioxo-3-phenylthiane-2-carboxylate is sourced from PubChem (CID 101497181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).