[(3S,5S)-5-propylthiolan-3-yl] acetate

C9H16O2S — CID 141412699

IUPAC[(3S,5S)-5-propylthiolan-3-yl] acetate
SMILESCCC[C@H]1C[C@H](OC(C)=O)CS1
InChIInChI=1S/C9H16O2S/c1-3-4-9-5-8(6-12-9)11-7(2)10/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyABWWQQNCAVXBII-IUCAKERBSA-N
MW188.29 g/mol
LogP2.22
Rot. Bonds3

About [(3S,5S)-5-propylthiolan-3-yl] acetate

[(3S,5S)-5-propylthiolan-3-yl] acetate (PubChem CID 141412699) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is [(3S,5S)-5-propylthiolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S)-5-propylthiolan-3-yl] acetate
PubChem CID141412699
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name[(3S,5S)-5-propylthiolan-3-yl] acetate
SMILESCCC[C@H]1C[C@H](OC(C)=O)CS1
InChIInChI=1S/C9H16O2S/c1-3-4-9-5-8(6-12-9)11-7(2)10/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyABWWQQNCAVXBII-IUCAKERBSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

S-(1-(2-(Acetyloxy)ethyl)butyl) ethanethioate
CID 2733977
3-(Methylthio)hexyl acetate
CID 62013
5-Acetylthio-1-(acetylthiomethyl)pentyl acetate
CID 474229
[(3S,4S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorothiolan-2-yl]methyl acetate
CID 89975716
S-(2,5-dimethyloxolan-3-yl) ethanethioate
CID 124155846
5-Decyl-1,3-oxathiolan-2-one
CID 10729013
(s)-3-(Methylthio)hexyl acetate
CID 51382059
[(2S,3S)-3,5-diacetyloxythiolan-2-yl]methyl acetate
CID 54278684
Ethyl 2-fluoro-2-(oxolan-2-ylmethylsulfanyl)acetate
CID 106493599
Ethyl 2-fluoro-2-(2-methyloxolan-3-yl)sulfanylacetate
CID 107746077
5-Hexyl-1,3-oxathiolan-2-one
CID 535125
2-(8-Acetoxyoctyl)-3,4-di(methylthio)thiolane
CID 6421427

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-propylthiolan-3-yl] acetate?
The IUPAC name of [(3S,5S)-5-propylthiolan-3-yl] acetate (CID 141412699) is [(3S,5S)-5-propylthiolan-3-yl] acetate.
What is the SMILES notation for [(3S,5S)-5-propylthiolan-3-yl] acetate?
The canonical SMILES for [(3S,5S)-5-propylthiolan-3-yl] acetate is CCC[C@H]1C[C@H](OC(C)=O)CS1.
What is the InChIKey of [(3S,5S)-5-propylthiolan-3-yl] acetate?
The InChIKey is ABWWQQNCAVXBII-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-4-9-5-8(6-12-9)11-7(2)10/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(3S,5S)-5-propylthiolan-3-yl] acetate?
[(3S,5S)-5-propylthiolan-3-yl] acetate has a molecular weight of 188.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-propylthiolan-3-yl] acetate is sourced from PubChem (CID 141412699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).