1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one

C8H16O5S — CID 174868758

IUPAC1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one
SMILESCC(O)SC(C)O.CC1COC(=O)O1
InChIInChI=1S/C4H6O3.C4H10O2S/c1-3-2-6-4(5)7-3;1-3(5)7-4(2)6/h3H,2H2,1H3;3-6H,1-2H3
InChIKeyBRJCWSIWJVZDQR-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.94
Rot. Bonds2

About 1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one

1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one (PubChem CID 174868758) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one
PubChem CID174868758
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one
SMILESCC(O)SC(C)O.CC1COC(=O)O1
InChIInChI=1S/C4H6O3.C4H10O2S/c1-3-2-6-4(5)7-3;1-3(5)7-4(2)6/h3H,2H2,1H3;3-6H,1-2H3
InChIKeyBRJCWSIWJVZDQR-UHFFFAOYSA-N
XLogP0.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(Butylsulfanylmethyl)-1,3-dioxolan-2-one
CID 14365995
3-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]propane-1,2-diol
CID 70880102
1-Carboxyoxypropan-2-yl hydrogen carbonate;methyl propanoate;thiolane
CID 89612214
1-Carboxyoxypropan-2-yl hydrogen carbonate;thiolane
CID 89612548
4-[[Ethyl(dimethyl)-lambda4-sulfanyl]methyl]-5-methyl-1,3-dioxolan-2-one
CID 123197489
4-[2-(2-Hydroxyethylsulfanyl)ethyl]-1,3-dioxolan-2-one
CID 140018627
4-(2-Butylsulfanylethyl)-1,3-dioxolan-2-one
CID 142314857
Carbon dioxide;2-ethoxyethanethiol;1-(2-ethoxyethylsulfanyl)propan-2-ol;4-methyl-1,3-dioxolan-2-one
CID 165002284
4-(3-Hydroxybutan-2-ylsulfanyl)-1,3-dioxolan-2-one
CID 126995502
4-(1-Hydroxypropan-2-ylsulfanyl)-1,3-dioxolan-2-one
CID 131155376
4-[2-[3-(2-Hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one
CID 142314853

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one?
The IUPAC name of 1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one (CID 174868758) is 1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for 1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one?
The canonical SMILES for 1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one is CC(O)SC(C)O.CC1COC(=O)O1.
What is the InChIKey of 1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one?
The InChIKey is BRJCWSIWJVZDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C4H10O2S/c1-3-2-6-4(5)7-3;1-3(5)7-4(2)6/h3H,2H2,1H3;3-6H,1-2H3.
What are the key properties of 1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one?
1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one has a molecular weight of 224.28 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethylsulfanyl)ethanol;4-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 174868758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).