2-(4-methylsulfanylbutyl)-1,3-dioxolane

C8H16O2S — CID 102433266

IUPAC2-(4-methylsulfanylbutyl)-1,3-dioxolane
SMILESCSCCCCC1OCCO1
InChIInChI=1S/C8H16O2S/c1-11-7-3-2-4-8-9-5-6-10-8/h8H,2-7H2,1H3
InChIKeyHCVLYSFTOUZKEV-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.89
Rot. Bonds5

About 2-(4-methylsulfanylbutyl)-1,3-dioxolane

2-(4-methylsulfanylbutyl)-1,3-dioxolane (PubChem CID 102433266) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-(4-methylsulfanylbutyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(4-methylsulfanylbutyl)-1,3-dioxolane
PubChem CID102433266
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-(4-methylsulfanylbutyl)-1,3-dioxolane
SMILESCSCCCCC1OCCO1
InChIInChI=1S/C8H16O2S/c1-11-7-3-2-4-8-9-5-6-10-8/h8H,2-7H2,1H3
InChIKeyHCVLYSFTOUZKEV-UHFFFAOYSA-N
XLogP1.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-(1-methylthiomethyl-2-thiomethyl)ethyl-1,3-dioxolane
CID 129773468
2-Methyl-2-(1'-methylthiomethyl)ethyl-4-oxymeth-yl-1,3-dioxolane
CID 129773577
2-(Tert-butylsulfanylmethyl)-1,3-dioxolane
CID 21574749
2-(Thiolan-2-yl)-1,3-dioxolane
CID 13082344
S-[2-(1,3-dioxolan-2-yl)pentan-3-yl] ethanethioate
CID 15456833
1,1-Diethoxy-4-methylsulfanylbutane
CID 20258772
4-(Methoxymethyl)-2-(2-methylsulfanylethyl)-1,3-dioxolane
CID 20318012
2-[2-(Methylsulfanyl)ethyl]-1,3-dioxolane
CID 20398666
4,5-Dimethyl-2-[2-(methylsulfanyl)ethyl]-1,3-dioxolane
CID 20398669
2-(1-Methylsulfanylethyl)-1,3-dioxolane
CID 20446334
2-(1,3-Dioxolan-2-yl)ethyl-trimethyl-lambda4-sulfane
CID 21026573
1-(1-Butoxy-3-methylsulfanylpropoxy)butane
CID 23340014

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylbutyl)-1,3-dioxolane?
The IUPAC name of 2-(4-methylsulfanylbutyl)-1,3-dioxolane (CID 102433266) is 2-(4-methylsulfanylbutyl)-1,3-dioxolane.
What is the SMILES notation for 2-(4-methylsulfanylbutyl)-1,3-dioxolane?
The canonical SMILES for 2-(4-methylsulfanylbutyl)-1,3-dioxolane is CSCCCCC1OCCO1.
What is the InChIKey of 2-(4-methylsulfanylbutyl)-1,3-dioxolane?
The InChIKey is HCVLYSFTOUZKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-11-7-3-2-4-8-9-5-6-10-8/h8H,2-7H2,1H3.
What are the key properties of 2-(4-methylsulfanylbutyl)-1,3-dioxolane?
2-(4-methylsulfanylbutyl)-1,3-dioxolane has a molecular weight of 176.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylbutyl)-1,3-dioxolane is sourced from PubChem (CID 102433266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).