2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate

C34H68O5S5 — CID 166138255

IUPAC2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
SMILESCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCOS(C)(=O)=O)O1
InChIInChI=1S/C34H68O5S5/c1-4-6-18-26-40-31-42-28-20-14-10-8-12-16-23-34(37-30-33(39-34)22-25-38-44(3,35)36)24-17-13-9-11-15-21-29-43-32-41-27-19-7-5-2/h33H,4-32H2,1-3H3
InChIKeyBIETUYPHLJFGAE-UHFFFAOYSA-N
MW717.25 g/mol
LogP11.15
Rot. Bonds34

About 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate

2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate (PubChem CID 166138255) has the molecular formula C34H68O5S5 and a molecular weight of 717.25 g/mol. Its IUPAC name is 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
PubChem CID166138255
Molecular FormulaC34H68O5S5
Molecular Weight717.25 g/mol
Exact Mass716.37
IUPAC Name2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate
SMILESCCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCOS(C)(=O)=O)O1
InChIInChI=1S/C34H68O5S5/c1-4-6-18-26-40-31-42-28-20-14-10-8-12-16-23-34(37-30-33(39-34)22-25-38-44(3,35)36)24-17-13-9-11-15-21-29-43-32-41-27-19-7-5-2/h33H,4-32H2,1-3H3
InChIKeyBIETUYPHLJFGAE-UHFFFAOYSA-N
XLogP11.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.25
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,2-bis[8-(nonylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine
CID 170382432
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 86615867
N,N-bis[4-(2,2-dihexyl-1,3-dioxolan-4-yl)butyl]hexan-1-amine
CID 169169928
2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane
CID 166138282
4-butyl-2,2-dipropyl-1,3-dioxolane
CID 54392878
2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl methanesulfonate
CID 145095983
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
2-[2,2-bis[4-[[(Z)-dodec-3-enyl]disulfanyl]butyl]-1,3-dioxolan-4-yl]-N-methylethanamine
CID 163386001
(2-ethyl-2-pentyl-1,3-dioxolan-4-yl)methanol
CID 21980
2-(oxiran-2-yl)ethyl methanesulfonate
CID 12689934
1-[5-[4-[2-(dimethylamino)ethoxymethyl]-2-[5-(2-octanoyloxyoctylsulfanyl)pentyl]-1,3-dioxolan-2-yl]pentylsulfanyl]octan-2-yl octanoate
CID 178079239
4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate
CID 169169913

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate (CID 166138255) is 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate is CCCCCSCSCCCCCCCCC1(CCCCCCCCSCSCCCCC)OCC(CCOS(C)(=O)=O)O1.
What is the InChIKey of 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
The InChIKey is BIETUYPHLJFGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O5S5/c1-4-6-18-26-40-31-42-28-20-14-10-8-12-16-23-34(37-30-33(39-34)22-25-38-44(3,35)36)24-17-13-9-11-15-21-29-43-32-41-27-19-7-5-2/h33H,4-32H2,1-3H3.
What are the key properties of 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate?
2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate has a molecular weight of 717.25 g/mol, XLogP of 11.15, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[8-(pentylsulfanylmethylsulfanyl)octyl]-1,3-dioxolan-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 166138255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).