(5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one

C9H16O4S — CID 163919270

IUPAC(5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCSC(O)C[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C9H16O4S/c1-4-14-7(10)5-6-8(11)13-9(2,3)12-6/h6-7,10H,4-5H2,1-3H3/t6-,7?/m1/s1
InChIKeyQYZXJIPEADTLND-ULUSZKPHSA-N
MW220.29 g/mol
LogP1.13
Rot. Bonds4

About (5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one

(5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 163919270) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is (5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID163919270
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name(5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCCSC(O)C[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C9H16O4S/c1-4-14-7(10)5-6-8(11)13-9(2,3)12-6/h6-7,10H,4-5H2,1-3H3/t6-,7?/m1/s1
InChIKeyQYZXJIPEADTLND-ULUSZKPHSA-N
XLogP1.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-Oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate
CID 23597896
(4,4-Dimethyl-2-oxooxolan-3-yl) 3-(2-hydroxyethylsulfanyl)-2,2-dimethylpropanoate
CID 23597898
[1-(3-Hydroxypropoxy)-1-oxopropan-2-yl] 4-methylsulfanylbutanoate
CID 58193423
2-Hydroxyethyl 2-(2-methylsulfanylethyl)-1,3-dioxolane-2-carboxylate
CID 59514941
S-ethyl (2R)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-2-methoxyethanethioate
CID 89640736
[2-Tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-dioxolan-2-yl] 4-hydroxy-4-methylsulfanylbutanoate
CID 123984653
(5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 142715379
2-Hydroxy-4-methylsulfanylbutanoic acid;3-hydroxyoxolan-2-one
CID 160226029
2,2-Dimethoxypropane;2,2-dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one;2-hydroxy-4-methylsulfanylbutanoic acid;methane
CID 161069682
2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate
CID 161288534
4-Ethylsulfanyl-2-(3-hydroxypropoxy)butanoic acid
CID 104881874

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one (CID 163919270) is (5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one is CCSC(O)C[C@H]1OC(C)(C)OC1=O.
What is the InChIKey of (5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is QYZXJIPEADTLND-ULUSZKPHSA-N. The full InChI is InChI=1S/C9H16O4S/c1-4-14-7(10)5-6-8(11)13-9(2,3)12-6/h6-7,10H,4-5H2,1-3H3/t6-,7?/m1/s1.
What are the key properties of (5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one?
(5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 220.29 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 163919270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).