S-[5-(oxan-2-yloxy)pentyl] ethanethioate

C12H22O3S — CID 15086512

IUPACS-[5-(oxan-2-yloxy)pentyl] ethanethioate
SMILESCC(=O)SCCCCCOC1CCCCO1
InChIInChI=1S/C12H22O3S/c1-11(13)16-10-6-2-4-8-14-12-7-3-5-9-15-12/h12H,2-10H2,1H3
InChIKeyVJVKXSNHMOGLRJ-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.98
Rot. Bonds7

About S-[5-(oxan-2-yloxy)pentyl] ethanethioate

S-[5-(oxan-2-yloxy)pentyl] ethanethioate (PubChem CID 15086512) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is S-[5-(oxan-2-yloxy)pentyl] ethanethioate.

Molecular Properties

Compound NameS-[5-(oxan-2-yloxy)pentyl] ethanethioate
PubChem CID15086512
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC NameS-[5-(oxan-2-yloxy)pentyl] ethanethioate
SMILESCC(=O)SCCCCCOC1CCCCO1
InChIInChI=1S/C12H22O3S/c1-11(13)16-10-6-2-4-8-14-12-7-3-5-9-15-12/h12H,2-10H2,1H3
InChIKeyVJVKXSNHMOGLRJ-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,3-Dithian-2-yl)propoxy]oxane
CID 11108152
1,3-Dithiane, 2-[4-[(tetrahydro-2H-pyran-2-yl)oxy]butyl]-
CID 10869564
2-[4-(1,3-Dithiolan-2-yl)butoxy]oxane
CID 10978289
2-[2-(Thiiran-2-yl)ethoxy]oxane
CID 12015179
2-(4-Butylsulfanylbut-3-ynoxy)oxane
CID 135084908
2-(5-Butylsulfanylpent-4-ynoxy)oxane
CID 135085670
1,3-Dithiane, 2-[4-(1-ethoxyethoxy)butyl]
CID 576633
Tetrahydropyran-2-yl 2-[(tetrahydropyran-2-yl)thio]ethyl ether
CID 15238320
S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate
CID 19901029
S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 19901088
2,2-Diethoxythiane
CID 21161896
2-[2-(Oxan-3-ylsulfanyl)ethoxy]oxane
CID 22975888

Frequently Asked Questions

What is the IUPAC name of S-[5-(oxan-2-yloxy)pentyl] ethanethioate?
The IUPAC name of S-[5-(oxan-2-yloxy)pentyl] ethanethioate (CID 15086512) is S-[5-(oxan-2-yloxy)pentyl] ethanethioate.
What is the SMILES notation for S-[5-(oxan-2-yloxy)pentyl] ethanethioate?
The canonical SMILES for S-[5-(oxan-2-yloxy)pentyl] ethanethioate is CC(=O)SCCCCCOC1CCCCO1.
What is the InChIKey of S-[5-(oxan-2-yloxy)pentyl] ethanethioate?
The InChIKey is VJVKXSNHMOGLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-11(13)16-10-6-2-4-8-14-12-7-3-5-9-15-12/h12H,2-10H2,1H3.
What are the key properties of S-[5-(oxan-2-yloxy)pentyl] ethanethioate?
S-[5-(oxan-2-yloxy)pentyl] ethanethioate has a molecular weight of 246.37 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(oxan-2-yloxy)pentyl] ethanethioate is sourced from PubChem (CID 15086512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).