methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate

C15H20O4S3 — CID 134917860

IUPACmethyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate
SMILESCSC(=S)C(CCCC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S3/c1-21-15(20)13(8-5-9-14-18-10-11-19-14)22(16,17)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3
InChIKeyWJGMLTNQJIZQKJ-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.06
Rot. Bonds7

About methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate

methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate (PubChem CID 134917860) has the molecular formula C15H20O4S3 and a molecular weight of 360.52 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate
PubChem CID134917860
Molecular FormulaC15H20O4S3
Molecular Weight360.52 g/mol
Exact Mass360.05
IUPAC Namemethyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate
SMILESCSC(=S)C(CCCC1OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O4S3/c1-21-15(20)13(8-5-9-14-18-10-11-19-14)22(16,17)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3
InChIKeyWJGMLTNQJIZQKJ-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
3-(1-Methoxyethoxy)-1-phenylthiolan-1-ium;trifluoromethanesulfonate
CID 18350134
[3-(1-Methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
CID 57244175
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
CID 151626620
3,3,3-Triethoxypropylsulfonylbenzene
CID 2733117
2-(Phenylsulfanylmethyl)-1,3-dioxolane
CID 10488127
(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate?
The IUPAC name of methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate (CID 134917860) is methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate is CSC(=S)C(CCCC1OCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate?
The InChIKey is WJGMLTNQJIZQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S3/c1-21-15(20)13(8-5-9-14-18-10-11-19-14)22(16,17)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3.
What are the key properties of methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate?
methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate has a molecular weight of 360.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)pentanedithioate is sourced from PubChem (CID 134917860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).