S-(oxan-3-yl) ethanethioate

C7H12O2S — CID 538219

IUPACS-(oxan-3-yl) ethanethioate
SMILESCC(=O)SC1CCCOC1
InChIInChI=1S/C7H12O2S/c1-6(8)10-7-3-2-4-9-5-7/h7H,2-5H2,1H3
InChIKeyLRQCKGDWROVSLP-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.45
Rot. Bonds1

About S-(oxan-3-yl) ethanethioate

S-(oxan-3-yl) ethanethioate (PubChem CID 538219) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is S-(oxan-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(oxan-3-yl) ethanethioate
PubChem CID538219
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC NameS-(oxan-3-yl) ethanethioate
SMILESCC(=O)SC1CCCOC1
InChIInChI=1S/C7H12O2S/c1-6(8)10-7-3-2-4-9-5-7/h7H,2-5H2,1H3
InChIKeyLRQCKGDWROVSLP-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(r,s)-2-Methylsulfanyl-tetrahydro-pyran
CID 58779848
4-(Methylsulfanyl)oxane
CID 54181372
2-Ethylsulfanyloxane
CID 543742
2H-Pyran, tetrahydro-2-(methylthio)-
CID 558906
2-Butylsulfanyloxane
CID 558914
3-(methylthio)tetrahydro-2H-pyran
CID 13863160
(2R)-2-methylsulfanyloxane
CID 135022400
S-(oxan-2-yl) ethanethioate
CID 15557887
2-Propylsulfanyloxane
CID 15557896
S-[(2S)-oxan-2-yl] ethanethioate
CID 129404283
2H-Pyran, tetrahydro-2-(isopropylthio)-
CID 543304
2-Methoxythiane
CID 14948426

Frequently Asked Questions

What is the IUPAC name of S-(oxan-3-yl) ethanethioate?
The IUPAC name of S-(oxan-3-yl) ethanethioate (CID 538219) is S-(oxan-3-yl) ethanethioate.
What is the SMILES notation for S-(oxan-3-yl) ethanethioate?
The canonical SMILES for S-(oxan-3-yl) ethanethioate is CC(=O)SC1CCCOC1.
What is the InChIKey of S-(oxan-3-yl) ethanethioate?
The InChIKey is LRQCKGDWROVSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(8)10-7-3-2-4-9-5-7/h7H,2-5H2,1H3.
What are the key properties of S-(oxan-3-yl) ethanethioate?
S-(oxan-3-yl) ethanethioate has a molecular weight of 160.24 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(oxan-3-yl) ethanethioate is sourced from PubChem (CID 538219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).