O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate

C21H30O6S3 — CID 101250316

IUPACO-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)CCS(=O)(=O)c1ccc(C)cc1)CC1(C)OCCO1
InChIInChI=1S/C21H30O6S3/c1-4-25-20(28)29-18(15-21(3)26-12-13-27-21)8-7-17(22)11-14-30(23,24)19-9-5-16(2)6-10-19/h5-6,9-10,18H,4,7-8,11-15H2,1-3H3
InChIKeySNIYGUVIMUQMLG-UHFFFAOYSA-N
MW474.67 g/mol
LogP4.08
Rot. Bonds11

About O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate

O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate (PubChem CID 101250316) has the molecular formula C21H30O6S3 and a molecular weight of 474.67 g/mol. Its IUPAC name is O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate
PubChem CID101250316
Molecular FormulaC21H30O6S3
Molecular Weight474.67 g/mol
Exact Mass474.12
IUPAC NameO-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)CCS(=O)(=O)c1ccc(C)cc1)CC1(C)OCCO1
InChIInChI=1S/C21H30O6S3/c1-4-25-20(28)29-18(15-21(3)26-12-13-27-21)8-7-17(22)11-14-30(23,24)19-9-5-16(2)6-10-19/h5-6,9-10,18H,4,7-8,11-15H2,1-3H3
InChIKeySNIYGUVIMUQMLG-UHFFFAOYSA-N
XLogP4.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate with MolForge

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Related Compounds

Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 101205340
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
Methyl 12-tosyl-cis-9-octadecenoate
CID 129726416
3-[1-(Benzenesulfonyl)-3,3,3-trimethoxypropyl]cyclohexan-1-one
CID 134983535

Frequently Asked Questions

What is the IUPAC name of O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate (CID 101250316) is O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CCC(=O)CCS(=O)(=O)c1ccc(C)cc1)CC1(C)OCCO1.
What is the InChIKey of O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate?
The InChIKey is SNIYGUVIMUQMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6S3/c1-4-25-20(28)29-18(15-21(3)26-12-13-27-21)8-7-17(22)11-14-30(23,24)19-9-5-16(2)6-10-19/h5-6,9-10,18H,4,7-8,11-15H2,1-3H3.
What are the key properties of O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate?
O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate has a molecular weight of 474.67 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 101250316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).