[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate

C8H14O2S2 — CID 14290522

IUPAC[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C)C1SCCCS1
InChIInChI=1S/C8H14O2S2/c1-6(10-7(2)9)8-11-4-3-5-12-8/h6,8H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyPNJSCZHPDPSNBS-LURJTMIESA-N
MW206.33 g/mol
LogP2.13
Rot. Bonds2

About [(1S)-1-(1,3-dithian-2-yl)ethyl] acetate

[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate (PubChem CID 14290522) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is [(1S)-1-(1,3-dithian-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate
PubChem CID14290522
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C)C1SCCCS1
InChIInChI=1S/C8H14O2S2/c1-6(10-7(2)9)8-11-4-3-5-12-8/h6,8H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyPNJSCZHPDPSNBS-LURJTMIESA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate
CID 14290524
1-cyclopentylethyl acetate
CID 12705472
1-(1,4-dithian-2-yl)ethyl acetate
CID 174451330
2-(1,3-dithian-2-yl)-3-oxobutanenitrile
CID 102384932
[(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate
CID 10912730
[(1R)-1-[(2R)-oxolan-2-yl]ethyl] acetate
CID 14358346
[(2S,3R,4R,5S)-4,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]thiolan-3-yl] acetate
CID 14602780
1-cyclopenta-2,4-dien-1-ylethyl acetate
CID 12658220
acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate
CID 158946154
(3S)-3-(1,3-dithian-2-yl)butan-1-ol
CID 641992
2-(1,3-dithiolan-2-yl)-3-oxo-3-propan-2-yloxypropanoic acid
CID 156775639
(2-propan-2-ylthiolan-3-yl) acetate
CID 20664839

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-dithian-2-yl)ethyl] acetate?
The IUPAC name of [(1S)-1-(1,3-dithian-2-yl)ethyl] acetate (CID 14290522) is [(1S)-1-(1,3-dithian-2-yl)ethyl] acetate.
What is the SMILES notation for [(1S)-1-(1,3-dithian-2-yl)ethyl] acetate?
The canonical SMILES for [(1S)-1-(1,3-dithian-2-yl)ethyl] acetate is CC(=O)O[C@@H](C)C1SCCCS1.
What is the InChIKey of [(1S)-1-(1,3-dithian-2-yl)ethyl] acetate?
The InChIKey is PNJSCZHPDPSNBS-LURJTMIESA-N. The full InChI is InChI=1S/C8H14O2S2/c1-6(10-7(2)9)8-11-4-3-5-12-8/h6,8H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of [(1S)-1-(1,3-dithian-2-yl)ethyl] acetate?
[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate has a molecular weight of 206.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-dithian-2-yl)ethyl] acetate is sourced from PubChem (CID 14290522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).