ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate

C14H18O3S — CID 101038851

IUPACethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](O)CC[C@H]1Sc1ccccc1
InChIInChI=1S/C14H18O3S/c1-2-17-14(16)13-11(15)8-9-12(13)18-10-6-4-3-5-7-10/h3-7,11-13,15H,2,8-9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyBTOIPAYKLXCURI-JHJVBQTASA-N
MW266.36 g/mol
LogP2.48
Rot. Bonds4

About ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate

ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate (PubChem CID 101038851) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
PubChem CID101038851
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Nameethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](O)CC[C@H]1Sc1ccccc1
InChIInChI=1S/C14H18O3S/c1-2-17-14(16)13-11(15)8-9-12(13)18-10-6-4-3-5-7-10/h3-7,11-13,15H,2,8-9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyBTOIPAYKLXCURI-JHJVBQTASA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 51794453
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CID 101262822
ethyl (1R,4R,5R,6R)-2',5'-dioxo-4-phenylsulfanylspiro[bicyclo[3.1.0]hexane-2,4'-imidazolidine]-6-carboxylate
CID 11046233
[(1R,2S,6S)-2-hydroxy-6-(4-methylphenyl)sulfanylcyclohexyl]-phenylmethanone
CID 11141978
ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate
CID 101458998
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate (CID 101038851) is ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](O)CC[C@H]1Sc1ccccc1.
What is the InChIKey of ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate?
The InChIKey is BTOIPAYKLXCURI-JHJVBQTASA-N. The full InChI is InChI=1S/C14H18O3S/c1-2-17-14(16)13-11(15)8-9-12(13)18-10-6-4-3-5-7-10/h3-7,11-13,15H,2,8-9H2,1H3/t11-,12-,13-/m1/s1.
What are the key properties of ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate?
ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate has a molecular weight of 266.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 101038851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).