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

C8H14O3S — CID 10261930

IUPACS-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1COC(C)(C)O1
InChIInChI=1S/C8H14O3S/c1-6(9)12-5-7-4-10-8(2,3)11-7/h7H,4-5H2,1-3H3/t7-/m1/s1
InChIKeyJKPQLSDXFXRAAN-SSDOTTSWSA-N
MW190.26 g/mol
LogP1.42
Rot. Bonds2

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

S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate (PubChem CID 10261930) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
PubChem CID10261930
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC NameS-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1COC(C)(C)O1
InChIInChI=1S/C8H14O3S/c1-6(9)12-5-7-4-10-8(2,3)11-7/h7H,4-5H2,1-3H3/t7-/m1/s1
InChIKeyJKPQLSDXFXRAAN-SSDOTTSWSA-N
XLogP1.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxolane, 4-methyl-2-[2-(methylthio)ethyl]-
CID 100927
(R)-2-[(R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1,3-oxathiolan-5-one
CID 139076898
(4S)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 10753213
(4R)-4-[2,2-bis(ethylsulfanyl)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 100962609
S-[2-(1,3-dioxolan-2-yl)ethyl] ethanethioate
CID 11116580
4-(Ethylsulfanylmethyl)-1,3-dioxolane
CID 12032631
2-Methyl-4-(methylsulfanylmethyl)-1,3-dioxolane
CID 12246125
4-(Ethylsulfanylmethyl)-2-methyl-1,3-dioxolane
CID 12246126
4-{[(1,3-Dioxolan-2-yl)methyl]sulfanyl}butan-2-one
CID 13339557
S-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 13923876
4-(Butylsulfanylmethyl)-1,3-dioxolan-2-one
CID 14365995
S-[(2-oxo-1,3-dioxolan-4-yl)methyl] ethanethioate
CID 20233083

Frequently Asked Questions

What is the IUPAC name of S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate?
The IUPAC name of S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate (CID 10261930) is S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate is CC(=O)SC[C@H]1COC(C)(C)O1.
What is the InChIKey of S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate?
The InChIKey is JKPQLSDXFXRAAN-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14O3S/c1-6(9)12-5-7-4-10-8(2,3)11-7/h7H,4-5H2,1-3H3/t7-/m1/s1.
What are the key properties of S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate?
S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate has a molecular weight of 190.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate is sourced from PubChem (CID 10261930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).