5-(1,3-dithian-2-yl)pentyl acetate

C11H20O2S2 — CID 11345664

IUPAC5-(1,3-dithian-2-yl)pentyl acetate
SMILESCC(=O)OCCCCCC1SCCCS1
InChIInChI=1S/C11H20O2S2/c1-10(12)13-7-4-2-3-6-11-14-8-5-9-15-11/h11H,2-9H2,1H3
InChIKeyBJPJMGKTYGPUOI-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.31
Rot. Bonds6

About 5-(1,3-dithian-2-yl)pentyl acetate

5-(1,3-dithian-2-yl)pentyl acetate (PubChem CID 11345664) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 5-(1,3-dithian-2-yl)pentyl acetate.

Molecular Properties

Compound Name5-(1,3-dithian-2-yl)pentyl acetate
PubChem CID11345664
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Name5-(1,3-dithian-2-yl)pentyl acetate
SMILESCC(=O)OCCCCCC1SCCCS1
InChIInChI=1S/C11H20O2S2/c1-10(12)13-7-4-2-3-6-11-14-8-5-9-15-11/h11H,2-9H2,1H3
InChIKeyBJPJMGKTYGPUOI-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(1-(2-(Acetyloxy)ethyl)butyl) ethanethioate
CID 2733977
3-(Methylthio)hexyl acetate
CID 62013
Ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate
CID 6917456
Ethyl 2-butyl-1,3-dithiane-2-carboxylate
CID 303708
Ethyl 2-(3-fluoropropyl)-1,3-dithiane-2-carboxylate
CID 170720262
3-(Butanoylthio)hexyl butanoate
CID 18941862
Hexyl 3-(methylthio)propanoate
CID 91748563
4-(1,3-Dithiolan-2-yl)butyl acetate
CID 11424560
(s)-3-(Methylthio)hexyl acetate
CID 51382059
3-(2-Methyl-1,3-dithiolan-2-yl)propyl acetate
CID 134896459
[(2R)-1-(2-methyl-1,3-dithian-2-yl)propan-2-yl] acetate
CID 135011256
1,6-Dimercapto-2-hexanol triacetate
CID 145721327

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithian-2-yl)pentyl acetate?
The IUPAC name of 5-(1,3-dithian-2-yl)pentyl acetate (CID 11345664) is 5-(1,3-dithian-2-yl)pentyl acetate.
What is the SMILES notation for 5-(1,3-dithian-2-yl)pentyl acetate?
The canonical SMILES for 5-(1,3-dithian-2-yl)pentyl acetate is CC(=O)OCCCCCC1SCCCS1.
What is the InChIKey of 5-(1,3-dithian-2-yl)pentyl acetate?
The InChIKey is BJPJMGKTYGPUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-10(12)13-7-4-2-3-6-11-14-8-5-9-15-11/h11H,2-9H2,1H3.
What are the key properties of 5-(1,3-dithian-2-yl)pentyl acetate?
5-(1,3-dithian-2-yl)pentyl acetate has a molecular weight of 248.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithian-2-yl)pentyl acetate is sourced from PubChem (CID 11345664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).