5,5-dimethylthiolane-3-carboxylic acid

C7H12O2S — CID 20649070

IUPAC5,5-dimethylthiolane-3-carboxylic acid
SMILESCC1(C)CC(C(=O)O)CS1
InChIInChI=1S/C7H12O2S/c1-7(2)3-5(4-10-7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyRNLCNAPLPSSCBF-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.60
Rot. Bonds1

About 5,5-dimethylthiolane-3-carboxylic acid

5,5-dimethylthiolane-3-carboxylic acid (PubChem CID 20649070) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 5,5-dimethylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethylthiolane-3-carboxylic acid
PubChem CID20649070
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name5,5-dimethylthiolane-3-carboxylic acid
SMILESCC1(C)CC(C(=O)O)CS1
InChIInChI=1S/C7H12O2S/c1-7(2)3-5(4-10-7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyRNLCNAPLPSSCBF-UHFFFAOYSA-N
XLogP1.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tetrahydrothiophene-2-carboxylic acid
CID 443066
Thiane-3-carboxylic acid
CID 19010951
1-Thiaproline
CID 643423
2-Methyl-1,3-dithiolane-2-propionic acid
CID 3557887
Thiolane-3-carboxylic acid
CID 13581851
2-Methyltetrahydrothiophene-2-carboxylic acid 1,1-dioxide
CID 18467934
2-Cyclopropyl-2-(methylsulfanyl)acetic acid
CID 65699060
3-(Methylsulfanyl)cyclobutane-1-carboxylic acid
CID 115011701
(2R)-thiolane-2-carboxylic acid
CID 13581850
2-(Ethylsulfanyl)-3-methylbutanoic acid
CID 43188404
2-Methylthiane-3-carboxylic acid
CID 165942276
(3R)-thiolane-3-carboxylic acid
CID 13581852

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylthiolane-3-carboxylic acid?
The IUPAC name of 5,5-dimethylthiolane-3-carboxylic acid (CID 20649070) is 5,5-dimethylthiolane-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethylthiolane-3-carboxylic acid?
The canonical SMILES for 5,5-dimethylthiolane-3-carboxylic acid is CC1(C)CC(C(=O)O)CS1.
What is the InChIKey of 5,5-dimethylthiolane-3-carboxylic acid?
The InChIKey is RNLCNAPLPSSCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-7(2)3-5(4-10-7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 5,5-dimethylthiolane-3-carboxylic acid?
5,5-dimethylthiolane-3-carboxylic acid has a molecular weight of 160.24 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylthiolane-3-carboxylic acid is sourced from PubChem (CID 20649070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).