S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate

C8H14O4S — CID 19861958

IUPACS-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate
SMILESCC(=O)SCCC1OCC(CO)O1
InChIInChI=1S/C8H14O4S/c1-6(10)13-3-2-8-11-5-7(4-9)12-8/h7-9H,2-5H2,1H3
InChIKeyDHALDSHTIPPKSS-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.39
Rot. Bonds4

About S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate

S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate (PubChem CID 19861958) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate
PubChem CID19861958
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC NameS-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate
SMILESCC(=O)SCCC1OCC(CO)O1
InChIInChI=1S/C8H14O4S/c1-6(10)13-3-2-8-11-5-7(4-9)12-8/h7-9H,2-5H2,1H3
InChIKeyDHALDSHTIPPKSS-UHFFFAOYSA-N
XLogP0.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate?
The IUPAC name of S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate (CID 19861958) is S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate is CC(=O)SCCC1OCC(CO)O1.
What is the InChIKey of S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate?
The InChIKey is DHALDSHTIPPKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-6(10)13-3-2-8-11-5-7(4-9)12-8/h7-9H,2-5H2,1H3.
What are the key properties of S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate?
S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate has a molecular weight of 206.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethyl] ethanethioate is sourced from PubChem (CID 19861958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).