4-[N-(thian-3-yl)anilino]butanoic acid

C15H21NO2S — CID 65056974

IUPAC4-[N-(thian-3-yl)anilino]butanoic acid
SMILESO=C(O)CCCN(c1ccccc1)C1CCCSC1
InChIInChI=1S/C15H21NO2S/c17-15(18)9-4-10-16(13-6-2-1-3-7-13)14-8-5-11-19-12-14/h1-3,6-7,14H,4-5,8-12H2,(H,17,18)
InChIKeyXJZIDZFDGVEGQQ-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.25
Rot. Bonds6

About 4-[N-(thian-3-yl)anilino]butanoic acid

4-[N-(thian-3-yl)anilino]butanoic acid (PubChem CID 65056974) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 4-[N-(thian-3-yl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(thian-3-yl)anilino]butanoic acid
PubChem CID65056974
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name4-[N-(thian-3-yl)anilino]butanoic acid
SMILESO=C(O)CCCN(c1ccccc1)C1CCCSC1
InChIInChI=1S/C15H21NO2S/c17-15(18)9-4-10-16(13-6-2-1-3-7-13)14-8-5-11-19-12-14/h1-3,6-7,14H,4-5,8-12H2,(H,17,18)
InChIKeyXJZIDZFDGVEGQQ-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenylpiperidine-4-carboxylic acid
CID 3023990
Phenyl methionine
CID 15383886
2-[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpropanoic acid
CID 4796008
2-Anilino-4-methylsulfanylbutanoic acid
CID 17789476
4-(Diphenylamino)butanoic acid
CID 44122332
1-Phenylpiperidine-4-carboxylic acid--hydrogen chloride (1/1)
CID 69948710
2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid
CID 68508848
3-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43092515
2-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43240836
4-(N-ethyl-3-fluoroanilino)butanoic acid
CID 61856055
4-(N-ethyl-4-fluoroanilino)butanoic acid
CID 61995797
4-(N-ethyl-2-fluoroanilino)butanoic acid
CID 61997516

Frequently Asked Questions

What is the IUPAC name of 4-[N-(thian-3-yl)anilino]butanoic acid?
The IUPAC name of 4-[N-(thian-3-yl)anilino]butanoic acid (CID 65056974) is 4-[N-(thian-3-yl)anilino]butanoic acid.
What is the SMILES notation for 4-[N-(thian-3-yl)anilino]butanoic acid?
The canonical SMILES for 4-[N-(thian-3-yl)anilino]butanoic acid is O=C(O)CCCN(c1ccccc1)C1CCCSC1.
What is the InChIKey of 4-[N-(thian-3-yl)anilino]butanoic acid?
The InChIKey is XJZIDZFDGVEGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c17-15(18)9-4-10-16(13-6-2-1-3-7-13)14-8-5-11-19-12-14/h1-3,6-7,14H,4-5,8-12H2,(H,17,18).
What are the key properties of 4-[N-(thian-3-yl)anilino]butanoic acid?
4-[N-(thian-3-yl)anilino]butanoic acid has a molecular weight of 279.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(thian-3-yl)anilino]butanoic acid is sourced from PubChem (CID 65056974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).