methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate

C17H14O3S — CID 146169763

IUPACmethyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C17H14O3S/c1-20-16(19)17(21-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(17)18/h2-10H,11H2,1H3/t17-/m0/s1
InChIKeyOAXMEHDAQGSSNV-KRWDZBQOSA-N
MW298.36 g/mol
LogP3.13
Rot. Bonds3

About methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate

methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate (PubChem CID 146169763) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate
PubChem CID146169763
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Namemethyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C17H14O3S/c1-20-16(19)17(21-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(17)18/h2-10H,11H2,1H3/t17-/m0/s1
InChIKeyOAXMEHDAQGSSNV-KRWDZBQOSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate?
The IUPAC name of methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate (CID 146169763) is methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate?
The InChIKey is OAXMEHDAQGSSNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14O3S/c1-20-16(19)17(21-13-8-3-2-4-9-13)11-12-7-5-6-10-14(12)15(17)18/h2-10H,11H2,1H3/t17-/m0/s1.
What are the key properties of methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate?
methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-oxo-2-phenylsulfanyl-1H-indene-2-carboxylate is sourced from PubChem (CID 146169763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).