cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide

C13H16ClCsO2S — CID 155795513

IUPACcesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide
SMILESCOc1c(Cl)cccc1CSC1C[C@@H](C)[CH-]O1.[Cs+]
InChIInChI=1S/C13H16ClO2S.Cs/c1-9-6-12(16-7-9)17-8-10-4-3-5-11(14)13(10)15-2;/h3-5,7,9,12H,6,8H2,1-2H3;/q-1;+1/t9-,12?;/m1./s1
InChIKeySYLZWTFYUFTAKF-SWHRJYHISA-N
MW404.69 g/mol
LogP1.13
Rot. Bonds4

About cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide

cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide (PubChem CID 155795513) has the molecular formula C13H16ClCsO2S and a molecular weight of 404.69 g/mol. Its IUPAC name is cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide.

Molecular Properties

Compound Namecesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide
PubChem CID155795513
Molecular FormulaC13H16ClCsO2S
Molecular Weight404.69 g/mol
Exact Mass403.96
IUPAC Namecesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide
SMILESCOc1c(Cl)cccc1CSC1C[C@@H](C)[CH-]O1.[Cs+]
InChIInChI=1S/C13H16ClO2S.Cs/c1-9-6-12(16-7-9)17-8-10-4-3-5-11(14)13(10)15-2;/h3-5,7,9,12H,6,8H2,1-2H3;/q-1;+1/t9-,12?;/m1./s1
InChIKeySYLZWTFYUFTAKF-SWHRJYHISA-N
XLogP1.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.69
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide?
The IUPAC name of cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide (CID 155795513) is cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide.
What is the SMILES notation for cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide?
The canonical SMILES for cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide is COc1c(Cl)cccc1CSC1C[C@@H](C)[CH-]O1.[Cs+].
What is the InChIKey of cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide?
The InChIKey is SYLZWTFYUFTAKF-SWHRJYHISA-N. The full InChI is InChI=1S/C13H16ClO2S.Cs/c1-9-6-12(16-7-9)17-8-10-4-3-5-11(14)13(10)15-2;/h3-5,7,9,12H,6,8H2,1-2H3;/q-1;+1/t9-,12?;/m1./s1.
What are the key properties of cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide?
cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide has a molecular weight of 404.69 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium (4R)-2-[(3-chloro-2-methoxyphenyl)methylsulfanyl]-4-methyl-2,3,4,5-tetrahydrofuran-5-ide is sourced from PubChem (CID 155795513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).