ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate

C15H18O3S — CID 134856509

IUPACethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(SCc2ccccc2)CCCC1=O
InChIInChI=1S/C15H18O3S/c1-2-18-14(17)15(10-6-9-13(15)16)19-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3/t15-/m1/s1
InChIKeyUDVPTCMBUZMPRR-OAHLLOKOSA-N
MW278.37 g/mol
LogP2.97
Rot. Bonds5

About ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate

ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate (PubChem CID 134856509) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate
PubChem CID134856509
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Nameethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(SCc2ccccc2)CCCC1=O
InChIInChI=1S/C15H18O3S/c1-2-18-14(17)15(10-6-9-13(15)16)19-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3/t15-/m1/s1
InChIKeyUDVPTCMBUZMPRR-OAHLLOKOSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.97
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 ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate (CID 134856509) is ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate is CCOC(=O)[C@@]1(SCc2ccccc2)CCCC1=O.
What is the InChIKey of ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is UDVPTCMBUZMPRR-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18O3S/c1-2-18-14(17)15(10-6-9-13(15)16)19-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate?
ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 278.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-benzylsulfanyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134856509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).