[(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate

C11H18O4S — CID 95974367

IUPAC[(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate
SMILESO=C(O[C@H]1CCCS(=O)(=O)C1)C1CCCC1
InChIInChI=1S/C11H18O4S/c12-11(9-4-1-2-5-9)15-10-6-3-7-16(13,14)8-10/h9-10H,1-8H2/t10-/m0/s1
InChIKeyPNSVNDMAGCJOIA-JTQLQIEISA-N
MW246.33 g/mol
LogP1.30
Rot. Bonds2

About [(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate

[(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate (PubChem CID 95974367) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is [(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate
PubChem CID95974367
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name[(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate
SMILESO=C(O[C@H]1CCCS(=O)(=O)C1)C1CCCC1
InChIInChI=1S/C11H18O4S/c12-11(9-4-1-2-5-9)15-10-6-3-7-16(13,14)8-10/h9-10H,1-8H2/t10-/m0/s1
InChIKeyPNSVNDMAGCJOIA-JTQLQIEISA-N
XLogP1.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
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
4-Ethyl-4-methyl-6-(methylsulfonylmethyl)oxan-2-one
CID 155935882
4,4-Dimethyl-6-(methylsulfonylmethyl)oxan-2-one
CID 176436258
[1-(1,1-Dioxothian-4-yl)-3-(1,1,2,2,4,4,4-heptafluorobutoxy)propan-2-yl] cyclopentanecarboxylate
CID 163579471
2,2,2-Trifluoroethyl 3-(1,1-dioxothian-4-yl)propanoate
CID 163782799
3,3,3-Trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate
CID 163782800
3,3,4,4,4-Pentafluorobutyl 3-(1,1-dioxothian-4-yl)propanoate
CID 163782801
4-(Cyclopentanecarbonyloxy)butane-1-sulfonate
CID 59360369
(4-Methylsulfonyl-1-methylsulfonyloxybutan-2-yl) cyclopentanecarboxylate
CID 59891574
4-Methylsulfonylbutyl 2-ethylhexanoate
CID 89770841

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate?
The IUPAC name of [(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate (CID 95974367) is [(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate.
What is the SMILES notation for [(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate?
The canonical SMILES for [(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate is O=C(O[C@H]1CCCS(=O)(=O)C1)C1CCCC1.
What is the InChIKey of [(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate?
The InChIKey is PNSVNDMAGCJOIA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18O4S/c12-11(9-4-1-2-5-9)15-10-6-3-7-16(13,14)8-10/h9-10H,1-8H2/t10-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate?
[(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate has a molecular weight of 246.33 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothian-3-yl] cyclopentanecarboxylate is sourced from PubChem (CID 95974367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).