3-(thian-3-ylmethyl)benzoic acid

C13H16O2S — CID 105498140

IUPAC3-(thian-3-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CC2CCCSC2)c1
InChIInChI=1S/C13H16O2S/c14-13(15)12-5-1-3-10(8-12)7-11-4-2-6-16-9-11/h1,3,5,8,11H,2,4,6-7,9H2,(H,14,15)
InChIKeyUDFQHGUEARJBMW-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.07
Rot. Bonds3

About 3-(thian-3-ylmethyl)benzoic acid

3-(thian-3-ylmethyl)benzoic acid (PubChem CID 105498140) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(thian-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(thian-3-ylmethyl)benzoic acid
PubChem CID105498140
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name3-(thian-3-ylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CC2CCCSC2)c1
InChIInChI=1S/C13H16O2S/c14-13(15)12-5-1-3-10(8-12)7-11-4-2-6-16-9-11/h1,3,5,8,11H,2,4,6-7,9H2,(H,14,15)
InChIKeyUDFQHGUEARJBMW-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(thian-3-ylmethyl)phenyl]ethanone
CID 105495401
3-(thian-3-ylmethyl)phenol
CID 105462417
1-[3-(cyclobutylmethyl)phenyl]ethanone
CID 115017585
3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide
CID 72851048
3-[[(3S)-1-piperidin-1-ylsulfonylpyrrolidin-3-yl]methyl]benzoic acid
CID 97131866
3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid
CID 124681406
3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid
CID 61198361
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
2-(thiolan-3-ylmethyl)benzoic acid
CID 105479602
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
3-[[(3S)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95729628
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzoic acid
CID 43590279

Frequently Asked Questions

What is the IUPAC name of 3-(thian-3-ylmethyl)benzoic acid?
The IUPAC name of 3-(thian-3-ylmethyl)benzoic acid (CID 105498140) is 3-(thian-3-ylmethyl)benzoic acid.
What is the SMILES notation for 3-(thian-3-ylmethyl)benzoic acid?
The canonical SMILES for 3-(thian-3-ylmethyl)benzoic acid is O=C(O)c1cccc(CC2CCCSC2)c1.
What is the InChIKey of 3-(thian-3-ylmethyl)benzoic acid?
The InChIKey is UDFQHGUEARJBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c14-13(15)12-5-1-3-10(8-12)7-11-4-2-6-16-9-11/h1,3,5,8,11H,2,4,6-7,9H2,(H,14,15).
What are the key properties of 3-(thian-3-ylmethyl)benzoic acid?
3-(thian-3-ylmethyl)benzoic acid has a molecular weight of 236.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-3-ylmethyl)benzoic acid is sourced from PubChem (CID 105498140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).