2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane

C21H34O4S — CID 134879378

IUPAC2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane
SMILESCOC(CCCCCCCCCC1(C)OCCO1)S(=O)c1ccccc1
InChIInChI=1S/C21H34O4S/c1-21(24-17-18-25-21)16-12-7-5-3-4-6-11-15-20(23-2)26(22)19-13-9-8-10-14-19/h8-10,13-14,20H,3-7,11-12,15-18H2,1-2H3
InChIKeyGAMVDNXCFGJNHT-UHFFFAOYSA-N
MW382.57 g/mol
LogP5.04
Rot. Bonds13

About 2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane

2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane (PubChem CID 134879378) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is 2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane
PubChem CID134879378
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane
SMILESCOC(CCCCCCCCCC1(C)OCCO1)S(=O)c1ccccc1
InChIInChI=1S/C21H34O4S/c1-21(24-17-18-25-21)16-12-7-5-3-4-6-11-15-20(23-2)26(22)19-13-9-8-10-14-19/h8-10,13-14,20H,3-7,11-12,15-18H2,1-2H3
InChIKeyGAMVDNXCFGJNHT-UHFFFAOYSA-N
XLogP5.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane with MolForge

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Related Compounds

2-Octoxyethylsulfonylbenzene
CID 44377556
2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
4-(Benzenesulfonyl)-7-methyl-1-(2-methyl-1,3-dioxolan-2-yl)oct-6-ene-3,5-diol
CID 395715
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran
CID 11327296
(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11449388
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967

Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane (CID 134879378) is 2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane is COC(CCCCCCCCCC1(C)OCCO1)S(=O)c1ccccc1.
What is the InChIKey of 2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane?
The InChIKey is GAMVDNXCFGJNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4S/c1-21(24-17-18-25-21)16-12-7-5-3-4-6-11-15-20(23-2)26(22)19-13-9-8-10-14-19/h8-10,13-14,20H,3-7,11-12,15-18H2,1-2H3.
What are the key properties of 2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane?
2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane has a molecular weight of 382.57 g/mol, XLogP of 5.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 134879378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).