6-acetylthiane-2-carboxylic acid;ethane

C10H18O3S — CID 167518097

IUPAC6-acetylthiane-2-carboxylic acid;ethane
SMILESCC.CC(=O)C1CCCC(C(=O)O)S1
InChIInChI=1S/C8H12O3S.C2H6/c1-5(9)6-3-2-4-7(12-6)8(10)11;1-2/h6-7H,2-4H2,1H3,(H,10,11);1-2H3
InChIKeyQUMGNPNSBUOAQC-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.34
Rot. Bonds2

About 6-acetylthiane-2-carboxylic acid;ethane

6-acetylthiane-2-carboxylic acid;ethane (PubChem CID 167518097) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 6-acetylthiane-2-carboxylic acid;ethane.

Molecular Properties

Compound Name6-acetylthiane-2-carboxylic acid;ethane
PubChem CID167518097
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name6-acetylthiane-2-carboxylic acid;ethane
SMILESCC.CC(=O)C1CCCC(C(=O)O)S1
InChIInChI=1S/C8H12O3S.C2H6/c1-5(9)6-3-2-4-7(12-6)8(10)11;1-2/h6-7H,2-4H2,1H3,(H,10,11);1-2H3
InChIKeyQUMGNPNSBUOAQC-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
CID 98774560
(2S,6S)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844959
(2R,6R)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844957
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
2-acetylcyclopentane-1-carbothioic S-acid
CID 139900215
1-methylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 141185672
acetic acid;bicyclo[2.2.0]hexane;ethane
CID 123577284
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
1-(2-acetylcyclopentyl)ethanone;cyclopentane;iron
CID 158478466
1-acetylpiperidine-2-carboxylic acid;ethane
CID 144674830
CID 70546967
CID 70546967
S-cyclobutyl ethanethioate
CID 91113271

Frequently Asked Questions

What is the IUPAC name of 6-acetylthiane-2-carboxylic acid;ethane?
The IUPAC name of 6-acetylthiane-2-carboxylic acid;ethane (CID 167518097) is 6-acetylthiane-2-carboxylic acid;ethane.
What is the SMILES notation for 6-acetylthiane-2-carboxylic acid;ethane?
The canonical SMILES for 6-acetylthiane-2-carboxylic acid;ethane is CC.CC(=O)C1CCCC(C(=O)O)S1.
What is the InChIKey of 6-acetylthiane-2-carboxylic acid;ethane?
The InChIKey is QUMGNPNSBUOAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S.C2H6/c1-5(9)6-3-2-4-7(12-6)8(10)11;1-2/h6-7H,2-4H2,1H3,(H,10,11);1-2H3.
What are the key properties of 6-acetylthiane-2-carboxylic acid;ethane?
6-acetylthiane-2-carboxylic acid;ethane has a molecular weight of 218.32 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetylthiane-2-carboxylic acid;ethane is sourced from PubChem (CID 167518097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).