[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate

C17H20O5S — CID 94438481

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H20O5S/c1-11(22-17(19)15-7-8-23(20,21)10-15)16(18)14-6-5-12-3-2-4-13(12)9-14/h5-6,9,11,15H,2-4,7-8,10H2,1H3/t11-,15-/m1/s1
InChIKeySJQOIOIOYXGIRT-IAQYHMDHSA-N
MW336.41 g/mol
LogP1.72
Rot. Bonds4

About [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate (PubChem CID 94438481) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate
PubChem CID94438481
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate
SMILESC[C@@H](OC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C17H20O5S/c1-11(22-17(19)15-7-8-23(20,21)10-15)16(18)14-6-5-12-3-2-4-13(12)9-14/h5-6,9,11,15H,2-4,7-8,10H2,1H3/t11-,15-/m1/s1
InChIKeySJQOIOIOYXGIRT-IAQYHMDHSA-N
XLogP1.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3R)-6-oxopiperidine-3-carboxylate
CID 94394397
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732487
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 42986216
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010468
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7785718
propan-2-yl 2,3-dihydro-1H-indene-5-carboxylate
CID 60704491
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170377
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737773
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 43030638
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834734

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate (CID 94438481) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate is C[C@@H](OC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate?
The InChIKey is SJQOIOIOYXGIRT-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H20O5S/c1-11(22-17(19)15-7-8-23(20,21)10-15)16(18)14-6-5-12-3-2-4-13(12)9-14/h5-6,9,11,15H,2-4,7-8,10H2,1H3/t11-,15-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 94438481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).