O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate

C22H26O5S3 — CID 142750038

IUPACO-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)CS(=O)(=O)c1ccccc1)COCc1ccccc1
InChIInChI=1S/C22H26O5S3/c1-2-27-22(28)29-20(16-26-15-18-9-5-3-6-10-18)14-13-19(23)17-30(24,25)21-11-7-4-8-12-21/h3-12,20H,2,13-17H2,1H3
InChIKeyPIMHHGKXFCRPLW-UHFFFAOYSA-N
MW466.65 g/mol
LogP4.45
Rot. Bonds12

About O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate

O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate (PubChem CID 142750038) has the molecular formula C22H26O5S3 and a molecular weight of 466.65 g/mol. Its IUPAC name is O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate
PubChem CID142750038
Molecular FormulaC22H26O5S3
Molecular Weight466.65 g/mol
Exact Mass466.09
IUPAC NameO-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)CS(=O)(=O)c1ccccc1)COCc1ccccc1
InChIInChI=1S/C22H26O5S3/c1-2-27-22(28)29-20(16-26-15-18-9-5-3-6-10-18)14-13-19(23)17-30(24,25)21-11-7-4-8-12-21/h3-12,20H,2,13-17H2,1H3
InChIKeyPIMHHGKXFCRPLW-UHFFFAOYSA-N
XLogP4.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
3-Isopropyl-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 11243701
3-Benzyl-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 11439632
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
4-(Benzyloxymethyl)-2-ethyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008255
2-Ethyl-3-phenylsulfanyl-4-(p-tolylmethoxymethyl)-5-thioxo-cyclohex-2-en-1-one
CID 3008257
4-(Benzyloxymethyl)-2-isopropyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008261
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
CID 134854229
Benzyl 4,4-difluoro-4-(phenylsulfonyl)butanoate
CID 163297753

Frequently Asked Questions

What is the IUPAC name of O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate (CID 142750038) is O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CCC(=O)CS(=O)(=O)c1ccccc1)COCc1ccccc1.
What is the InChIKey of O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate?
The InChIKey is PIMHHGKXFCRPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5S3/c1-2-27-22(28)29-20(16-26-15-18-9-5-3-6-10-18)14-13-19(23)17-30(24,25)21-11-7-4-8-12-21/h3-12,20H,2,13-17H2,1H3.
What are the key properties of O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate?
O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate has a molecular weight of 466.65 g/mol, XLogP of 4.45, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [6-(benzenesulfonyl)-5-oxo-1-phenylmethoxyhexan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 142750038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).