3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid

C12H20O2S — CID 115036874

IUPAC3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid
SMILESCC1(C)CC(C(=O)O)(C2CCCSC2)C1
InChIInChI=1S/C12H20O2S/c1-11(2)7-12(8-11,10(13)14)9-4-3-5-15-6-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyBTGKAKKNJBXLOY-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.02
Rot. Bonds2

About 3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid

3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid (PubChem CID 115036874) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid
PubChem CID115036874
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid
SMILESCC1(C)CC(C(=O)O)(C2CCCSC2)C1
InChIInChI=1S/C12H20O2S/c1-11(2)7-12(8-11,10(13)14)9-4-3-5-15-6-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyBTGKAKKNJBXLOY-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid (CID 115036874) is 3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid is CC1(C)CC(C(=O)O)(C2CCCSC2)C1.
What is the InChIKey of 3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid?
The InChIKey is BTGKAKKNJBXLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-11(2)7-12(8-11,10(13)14)9-4-3-5-15-6-9/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid?
3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid has a molecular weight of 228.36 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115036874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).