S-[(4-methyloxan-4-yl)methyl] ethanethioate

C9H16O2S — CID 59267993

IUPACS-[(4-methyloxan-4-yl)methyl] ethanethioate
SMILESCC(=O)SCC1(C)CCOCC1
InChIInChI=1S/C9H16O2S/c1-8(10)12-7-9(2)3-5-11-6-4-9/h3-7H2,1-2H3
InChIKeyWMCQQOUNGVDADK-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.08
Rot. Bonds2

About S-[(4-methyloxan-4-yl)methyl] ethanethioate

S-[(4-methyloxan-4-yl)methyl] ethanethioate (PubChem CID 59267993) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is S-[(4-methyloxan-4-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(4-methyloxan-4-yl)methyl] ethanethioate
PubChem CID59267993
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC NameS-[(4-methyloxan-4-yl)methyl] ethanethioate
SMILESCC(=O)SCC1(C)CCOCC1
InChIInChI=1S/C9H16O2S/c1-8(10)12-7-9(2)3-5-11-6-4-9/h3-7H2,1-2H3
InChIKeyWMCQQOUNGVDADK-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-methyloxan-4-yl)methyl] ethanethioate?
The IUPAC name of S-[(4-methyloxan-4-yl)methyl] ethanethioate (CID 59267993) is S-[(4-methyloxan-4-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(4-methyloxan-4-yl)methyl] ethanethioate?
The canonical SMILES for S-[(4-methyloxan-4-yl)methyl] ethanethioate is CC(=O)SCC1(C)CCOCC1.
What is the InChIKey of S-[(4-methyloxan-4-yl)methyl] ethanethioate?
The InChIKey is WMCQQOUNGVDADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-8(10)12-7-9(2)3-5-11-6-4-9/h3-7H2,1-2H3.
What are the key properties of S-[(4-methyloxan-4-yl)methyl] ethanethioate?
S-[(4-methyloxan-4-yl)methyl] ethanethioate has a molecular weight of 188.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-methyloxan-4-yl)methyl] ethanethioate is sourced from PubChem (CID 59267993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).