3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid

C11H16O2S — CID 167724184

IUPAC3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(C3CCSCC3)(C1)C2
InChIInChI=1S/C11H16O2S/c12-9(13)11-5-10(6-11,7-11)8-1-3-14-4-2-8/h8H,1-7H2,(H,12,13)
InChIKeyAZXWAYKZLVAKKC-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.38
Rot. Bonds2

About 3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid

3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 167724184) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID167724184
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(C3CCSCC3)(C1)C2
InChIInChI=1S/C11H16O2S/c12-9(13)11-5-10(6-11,7-11)8-1-3-14-4-2-8/h8H,1-7H2,(H,12,13)
InChIKeyAZXWAYKZLVAKKC-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Thiabicyclohexanecarboxylic acid
CID 129777947
4-(Cyclobutylmethyl)-3,3-difluorothiane-4-carboxylic acid
CID 84803914
3-(Cyclobutylmethyl)-4,4-difluorothiane-3-carboxylic acid
CID 84803916
3-Fluoro-3-methyl-1-(thian-3-yl)cyclobutane-1-carboxylic acid
CID 115038947
1-(Tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 58814857
5-Thiaspiro[2.5]octane-1-carboxylic acid
CID 62872040
5-(6,6-Dimethyl-2-thiabicyclo[3.1.1]heptan-3-yl)pentanoic acid
CID 142139251
4-(Acetylsulfanylmethyl)-1-methylcyclohexane-1-carboxylic acid
CID 146591192
2,3,3,4-Tetrabutylthiane-2-carboxylic acid
CID 151939971
2-[2,5-Bis(carboxymethyl)thian-4-yl]acetic acid
CID 154500983
1,3,4,4a,5,6,7,8,9,10,11,11a-Dodecahydrocyclonona[c]thiopyran-9-carboxylic acid
CID 156041101
2-(4,4-Dimethylthian-2-yl)acetic acid
CID 15179470

Frequently Asked Questions

What is the IUPAC name of 3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid (CID 167724184) is 3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(C3CCSCC3)(C1)C2.
What is the InChIKey of 3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is AZXWAYKZLVAKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c12-9(13)11-5-10(6-11,7-11)8-1-3-14-4-2-8/h8H,1-7H2,(H,12,13).
What are the key properties of 3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 212.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-4-yl)bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 167724184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).