propanoic acid;thiane

C8H16O2S — CID 174391723

IUPACpropanoic acid;thiane
SMILESC1CCSCC1.CCC(=O)O
InChIInChI=1S/C5H10S.C3H6O2/c1-2-4-6-5-3-1;1-2-3(4)5/h1-5H2;2H2,1H3,(H,4,5)
InChIKeyZJCAOXRUAHYIQP-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.38
Rot. Bonds1

About propanoic acid;thiane

propanoic acid;thiane (PubChem CID 174391723) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is propanoic acid;thiane.

Molecular Properties

Compound Namepropanoic acid;thiane
PubChem CID174391723
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Namepropanoic acid;thiane
SMILESC1CCSCC1.CCC(=O)O
InChIInChI=1S/C5H10S.C3H6O2/c1-2-4-6-5-3-1;1-2-3(4)5/h1-5H2;2H2,1H3,(H,4,5)
InChIKeyZJCAOXRUAHYIQP-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Dodecylthio)propionic acid
CID 73834
3-Ethylthiopropionate
CID 81659
3-(Decylsulfanyl)propanoic acid
CID 1713074
3-(Acetylthio)propionic Acid
CID 262719
Propanoic acid, 3-(octylthio)-
CID 81416
Propanoic acid, 3-(butylthio)-
CID 222479
Propanoic acid, 3-(hexylthio)-
CID 94923
2-(Butylsulfanyl)propanoic acid
CID 13163412
1,4-Dithiane-2-carboxylic acid
CID 20547426
2-Hexylthioacetic acid
CID 13263041
Propionic acid, 3-(isopropylthio)-
CID 222478
3-(sec-Butylthio)propionic acid
CID 560596

Frequently Asked Questions

What is the IUPAC name of propanoic acid;thiane?
The IUPAC name of propanoic acid;thiane (CID 174391723) is propanoic acid;thiane.
What is the SMILES notation for propanoic acid;thiane?
The canonical SMILES for propanoic acid;thiane is C1CCSCC1.CCC(=O)O.
What is the InChIKey of propanoic acid;thiane?
The InChIKey is ZJCAOXRUAHYIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10S.C3H6O2/c1-2-4-6-5-3-1;1-2-3(4)5/h1-5H2;2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;thiane?
propanoic acid;thiane has a molecular weight of 176.28 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;thiane is sourced from PubChem (CID 174391723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).