methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate

C14H16O4S — CID 97177708

IUPACmethyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)Sc1cccc2c1C[C@H](C(=O)OC)C2
InChIInChI=1S/C14H16O4S/c1-3-18-14(16)19-12-6-4-5-9-7-10(8-11(9)12)13(15)17-2/h4-6,10H,3,7-8H2,1-2H3/t10-/m1/s1
InChIKeyVJCOHRXVGJOMHJ-SNVBAGLBSA-N
MW280.35 g/mol
LogP2.82
Rot. Bonds3

About methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate

methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 97177708) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID97177708
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Namemethyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)Sc1cccc2c1C[C@H](C(=O)OC)C2
InChIInChI=1S/C14H16O4S/c1-3-18-14(16)19-12-6-4-5-9-7-10(8-11(9)12)13(15)17-2/h4-6,10H,3,7-8H2,1-2H3/t10-/m1/s1
InChIKeyVJCOHRXVGJOMHJ-SNVBAGLBSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate (CID 97177708) is methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate is CCOC(=O)Sc1cccc2c1C[C@H](C(=O)OC)C2.
What is the InChIKey of methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is VJCOHRXVGJOMHJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16O4S/c1-3-18-14(16)19-12-6-4-5-9-7-10(8-11(9)12)13(15)17-2/h4-6,10H,3,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate?
methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-ethoxycarbonylsulfanyl-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 97177708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).