S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate

C10H16O5S — CID 56958322

IUPACS-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate
SMILESCC(=O)SC[C@H](O)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C10H16O5S/c1-6(11)16-5-8(13)9-7(12)4-14-10(2,3)15-9/h8-9,13H,4-5H2,1-3H3/t8-,9+/m0/s1
InChIKeySDSHTSJCQKWXOD-DTWKUNHWSA-N
MW248.30 g/mol
LogP0.35
Rot. Bonds3

About S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate

S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate (PubChem CID 56958322) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate
PubChem CID56958322
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC NameS-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate
SMILESCC(=O)SC[C@H](O)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C10H16O5S/c1-6(11)16-5-8(13)9-7(12)4-14-10(2,3)15-9/h8-9,13H,4-5H2,1-3H3/t8-,9+/m0/s1
InChIKeySDSHTSJCQKWXOD-DTWKUNHWSA-N
XLogP0.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]pentanoate
CID 15305835
(4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 91987953
(4R)-4-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 11696740
ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate
CID 15305833
ethyl (2S)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-(4-methoxyanilino)acetate
CID 102320364
[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101109016
4-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-dioxan-5-one
CID 15193626
diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate
CID 11623638
tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate
CID 102145426
(4S)-2,2-dimethyl-4-[(E)-pent-1-enyl]-1,3-dioxan-5-one
CID 11769471
(2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one
CID 134931409
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate?
The IUPAC name of S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate (CID 56958322) is S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate.
What is the SMILES notation for S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate?
The canonical SMILES for S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate is CC(=O)SC[C@H](O)[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate?
The InChIKey is SDSHTSJCQKWXOD-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16O5S/c1-6(11)16-5-8(13)9-7(12)4-14-10(2,3)15-9/h8-9,13H,4-5H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate?
S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate has a molecular weight of 248.30 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxyethyl] ethanethioate is sourced from PubChem (CID 56958322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).