carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one

C16H32O8S2 — CID 165002284

IUPACcarbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one
SMILESCC1COC(=O)O1.CCOCCS.CCOCCSCC(C)O.O=C=O
InChIInChI=1S/C7H16O2S.C4H6O3.C4H10OS.CO2/c1-3-9-4-5-10-6-7(2)8;1-3-2-6-4(5)7-3;1-2-5-3-4-6;2-1-3/h7-8H,3-6H2,1-2H3;3H,2H2,1H3;6H,2-4H2,1H3;
InChIKeyIKXGTDDAIDVBSZ-UHFFFAOYSA-N
MW416.56 g/mol
LogP2.05
Rot. Bonds9

About carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one

carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one (PubChem CID 165002284) has the molecular formula C16H32O8S2 and a molecular weight of 416.56 g/mol. Its IUPAC name is carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Namecarbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one
PubChem CID165002284
Molecular FormulaC16H32O8S2
Molecular Weight416.56 g/mol
Exact Mass416.15
IUPAC Namecarbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one
SMILESCC1COC(=O)O1.CCOCCS.CCOCCSCC(C)O.O=C=O
InChIInChI=1S/C7H16O2S.C4H6O3.C4H10OS.CO2/c1-3-9-4-5-10-6-7(2)8;1-3-2-6-4(5)7-3;1-2-5-3-4-6;2-1-3/h7-8H,3-6H2,1-2H3;3H,2H2,1H3;6H,2-4H2,1H3;
InChIKeyIKXGTDDAIDVBSZ-UHFFFAOYSA-N
XLogP2.05
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one?
The IUPAC name of carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one (CID 165002284) is carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one?
The canonical SMILES for carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one is CC1COC(=O)O1.CCOCCS.CCOCCSCC(C)O.O=C=O.
What is the InChIKey of carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one?
The InChIKey is IKXGTDDAIDVBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S.C4H6O3.C4H10OS.CO2/c1-3-9-4-5-10-6-7(2)8;1-3-2-6-4(5)7-3;1-2-5-3-4-6;2-1-3/h7-8H,3-6H2,1-2H3;3H,2H2,1H3;6H,2-4H2,1H3;.
What are the key properties of carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one?
carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one has a molecular weight of 416.56 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 165002284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).