3-(thian-4-yl)propanoic acid

C8H14O2S — CID 82411342

IUPAC3-(thian-4-yl)propanoic acid
SMILESO=C(O)CCC1CCSCC1
InChIInChI=1S/C8H14O2S/c9-8(10)2-1-7-3-5-11-6-4-7/h7H,1-6H2,(H,9,10)
InChIKeyPGSDPSLIQDDCNF-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.99
Rot. Bonds3

About 3-(thian-4-yl)propanoic acid

3-(thian-4-yl)propanoic acid (PubChem CID 82411342) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(thian-4-yl)propanoic acid
PubChem CID82411342
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3-(thian-4-yl)propanoic acid
SMILESO=C(O)CCC1CCSCC1
InChIInChI=1S/C8H14O2S/c9-8(10)2-1-7-3-5-11-6-4-7/h7H,1-6H2,(H,9,10)
InChIKeyPGSDPSLIQDDCNF-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-oxotetrahydro-2H-thiopyran-3-yl)propanoic acid
CID 21915695
Thiane-3-carboxylic acid
CID 19010951
2-(Thian-4-yl)acetic acid
CID 17926402
Tetrahydro-2H-thiopyran-2-carboxylic acid
CID 19010944
6-Thiaspiro(2.5)octane-1-carboxylic acid
CID 62389731
2-(Thian-3-yl)acetic acid
CID 82415531
2-Methylthiane-3-carboxylic acid
CID 165942276
3-[(3R)-2-oxothian-3-yl]propanoic acid
CID 11435399
2-(Acetylsulfanyl)-4-methylpentanoic acid
CID 14505483
2-Fluoro-2-(thian-4-yl)acetic acid
CID 81358493
2-(3-Fluorothian-3-yl)acetic acid
CID 83816755
3-Fluoro-2-(thian-4-yl)propanoic acid
CID 83818156

Frequently Asked Questions

What is the IUPAC name of 3-(thian-4-yl)propanoic acid?
The IUPAC name of 3-(thian-4-yl)propanoic acid (CID 82411342) is 3-(thian-4-yl)propanoic acid.
What is the SMILES notation for 3-(thian-4-yl)propanoic acid?
The canonical SMILES for 3-(thian-4-yl)propanoic acid is O=C(O)CCC1CCSCC1.
What is the InChIKey of 3-(thian-4-yl)propanoic acid?
The InChIKey is PGSDPSLIQDDCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c9-8(10)2-1-7-3-5-11-6-4-7/h7H,1-6H2,(H,9,10).
What are the key properties of 3-(thian-4-yl)propanoic acid?
3-(thian-4-yl)propanoic acid has a molecular weight of 174.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-4-yl)propanoic acid is sourced from PubChem (CID 82411342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).