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

C7H12O2S2 — CID 14290524

IUPAC[(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C)C1SCCS1
InChIInChI=1S/C7H12O2S2/c1-5(9-6(2)8)7-10-3-4-11-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyDVKVKJBQLTYGGH-YFKPBYRVSA-N
MW192.30 g/mol
LogP1.74
Rot. Bonds2

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

[(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate (PubChem CID 14290524) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is [(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate
PubChem CID14290524
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name[(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C)C1SCCS1
InChIInChI=1S/C7H12O2S2/c1-5(9-6(2)8)7-10-3-4-11-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyDVKVKJBQLTYGGH-YFKPBYRVSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate
CID 14290522
1-(1,4-dithian-2-yl)ethyl acetate
CID 174451330
1-cyclopentylethyl acetate
CID 12705472
2-(1,3-dithiolan-2-yl)-3-oxo-3-propan-2-yloxypropanoic acid
CID 156775639
[(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
[(1R)-1-[(2R)-oxolan-2-yl]ethyl] acetate
CID 14358346
propan-2-yl acetate;hydrochloride
CID 87336432
1-(1-carbamoylpiperidin-4-yl)ethyl acetate
CID 174509053
[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]ethyl] acetate
CID 146167866
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate
CID 158946154

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate?
The IUPAC name of [(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate (CID 14290524) is [(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate.
What is the SMILES notation for [(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate?
The canonical SMILES for [(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate is CC(=O)O[C@@H](C)C1SCCS1.
What is the InChIKey of [(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate?
The InChIKey is DVKVKJBQLTYGGH-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-5(9-6(2)8)7-10-3-4-11-7/h5,7H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of [(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate?
[(1S)-1-(1,3-dithiolan-2-yl)ethyl] acetate has a molecular weight of 192.30 g/mol, XLogP of 1.74, 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-dithiolan-2-yl)ethyl] acetate is sourced from PubChem (CID 14290524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).