4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane

C12H24O2S2 — CID 143024793

IUPAC4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(CCC1COC(C)(C)O1)SCC
InChIInChI=1S/C12H24O2S2/c1-5-15-11(16-6-2)8-7-10-9-13-12(3,4)14-10/h10-11H,5-9H2,1-4H3
InChIKeyQCXUAIKJXJRUFP-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.75
Rot. Bonds7

About 4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane

4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 143024793) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID143024793
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC Name4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCSC(CCC1COC(C)(C)O1)SCC
InChIInChI=1S/C12H24O2S2/c1-5-15-11(16-6-2)8-7-10-9-13-12(3,4)14-10/h10-11H,5-9H2,1-4H3
InChIKeyQCXUAIKJXJRUFP-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4,8-Dithiaspiro[2.5]octan-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 495486
4-[Bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane
CID 268838
(4R,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11267692
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)propan-1-ol
CID 10858905
4-[(2R)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 376111
4-(1,3-Dithian-2-ylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 11053597
(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11782662
(2S,3S,4R) 3,4-O-isopropylidene-2-phenyl-tetrahydrofuran-3,4-diol
CID 11207748
2-(2-Methyl-1,3-dithiolan-2-yl)-2-propyl-1,3-dioxolane
CID 12296895
2-[4-(Methoxymethoxy)butyl]-1,3-dithiolane
CID 101179316
(3S)-3-[3-(1,3-dithian-2-yl)propyl]-1,4-dioxaspiro[4.5]decane
CID 134878056
(4S)-4-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 134895134

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane (CID 143024793) is 4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane is CCSC(CCC1COC(C)(C)O1)SCC.
What is the InChIKey of 4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is QCXUAIKJXJRUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-5-15-11(16-6-2)8-7-10-9-13-12(3,4)14-10/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane?
4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 264.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-bis(ethylsulfanyl)propyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 143024793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).