4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one

C6H12O3S2 — CID 123618894

IUPAC4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one
SMILESCC1OC(=O)OC1S(C)(C)S
InChIInChI=1S/C6H12O3S2/c1-4-5(11(2,3)10)9-6(7)8-4/h4-5,10H,1-3H3
InChIKeyHAUYPAMRVKVMKV-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.78
Rot. Bonds1

About 4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one

4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one (PubChem CID 123618894) has the molecular formula C6H12O3S2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one
PubChem CID123618894
Molecular FormulaC6H12O3S2
Molecular Weight196.29 g/mol
Exact Mass196.02
IUPAC Name4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one
SMILESCC1OC(=O)OC1S(C)(C)S
InChIInChI=1S/C6H12O3S2/c1-4-5(11(2,3)10)9-6(7)8-4/h4-5,10H,1-3H3
InChIKeyHAUYPAMRVKVMKV-UHFFFAOYSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-Dioxolane, 4-methyl-2-[2-(methylthio)ethyl]-
CID 100927
1,6-Bis(1,3-dioxolan-2-one)-2,5-dithiahexane
CID 139055033
S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 10261930
4-(Ethylsulfanylmethyl)-1,3-dioxolane
CID 12032631
2-Methyl-4-(methylsulfanylmethyl)-1,3-dioxolane
CID 12246125
S-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 13923876
4-(Butylsulfanylmethyl)-1,3-dioxolan-2-one
CID 14365995
4-(1-Methylsulfanylethyl)-1,3-dioxolane
CID 19425315
S-[(2-oxo-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 20233083
S-(1,3-dioxolan-4-ylmethyl) ethanethioate
CID 20233084
2-Methyl-2-(1-methylsulfanylethyl)-1,3-dioxolane
CID 20398668
4-(2-Methylsulfanylethyl)-1,3-dioxolane
CID 53774284

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one?
The IUPAC name of 4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one (CID 123618894) is 4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one?
The canonical SMILES for 4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one is CC1OC(=O)OC1S(C)(C)S.
What is the InChIKey of 4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one?
The InChIKey is HAUYPAMRVKVMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S2/c1-4-5(11(2,3)10)9-6(7)8-4/h4-5,10H,1-3H3.
What are the key properties of 4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one?
4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one has a molecular weight of 196.29 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(sulfanyl)-λ4-sulfanyl]-5-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 123618894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).