S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate

C13H22O5S — CID 23583670

IUPACS-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O5S/c1-8(14)19-7-10-11(18-13(4,5)17-10)9-6-15-12(2,3)16-9/h9-11H,6-7H2,1-5H3/t9-,10+,11-/m1/s1
InChIKeyYFBLGJKIUQDZTN-OUAUKWLOSA-N
MW290.38 g/mol
LogP1.94
Rot. Bonds3

About S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate

S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate (PubChem CID 23583670) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
PubChem CID23583670
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC NameS-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O5S/c1-8(14)19-7-10-11(18-13(4,5)17-10)9-6-15-12(2,3)16-9/h9-11H,6-7H2,1-5H3/t9-,10+,11-/m1/s1
InChIKeyYFBLGJKIUQDZTN-OUAUKWLOSA-N
XLogP1.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate with MolForge

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Related Compounds

6-(Acetyloxy)-2-oxotetrahydrothieno(3,4-d)(1,3)dioxol-4-yl acetate
CID 327191
4-[Bis(ethylsulfanyl)methyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane
CID 268838
(4R,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11267692
1,2,3-Tri-o-acetyl-5-deoxy-5-methylthio-beta-d-ribofuranose
CID 69970118
(3aR,6S,6aS)-6-(2-fluoroethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 53684814
(4S,5R)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11782662
(4S,5R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolane
CID 134974732
CID 135042785
CID 135042785
(R)-2-[(R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1,3-oxathiolan-5-one
CID 139076898
S-[[(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 101850058
(4S,5S)-4-[bis(ethylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 11035088
S-[[(3aR,4R,6S,6aR)-4-methoxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl] ethanethioate
CID 21607883

Frequently Asked Questions

What is the IUPAC name of S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate?
The IUPAC name of S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate (CID 23583670) is S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate is CC(=O)SC[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate?
The InChIKey is YFBLGJKIUQDZTN-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H22O5S/c1-8(14)19-7-10-11(18-13(4,5)17-10)9-6-15-12(2,3)16-9/h9-11H,6-7H2,1-5H3/t9-,10+,11-/m1/s1.
What are the key properties of S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate?
S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate has a molecular weight of 290.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate is sourced from PubChem (CID 23583670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).