3-(thian-4-yl)prop-2-enoic acid

C8H12O2S — CID 54398835

IUPAC3-(thian-4-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1CCSCC1
InChIInChI=1S/C8H12O2S/c9-8(10)2-1-7-3-5-11-6-4-7/h1-2,7H,3-6H2,(H,9,10)
InChIKeyVLYLYMOINVGKBH-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.77
Rot. Bonds2

About 3-(thian-4-yl)prop-2-enoic acid

3-(thian-4-yl)prop-2-enoic acid (PubChem CID 54398835) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-(thian-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(thian-4-yl)prop-2-enoic acid
PubChem CID54398835
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name3-(thian-4-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1CCSCC1
InChIInChI=1S/C8H12O2S/c9-8(10)2-1-7-3-5-11-6-4-7/h1-2,7H,3-6H2,(H,9,10)
InChIKeyVLYLYMOINVGKBH-UHFFFAOYSA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(thian-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(thian-4-yl)prop-2-enoic acid (CID 54398835) is 3-(thian-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(thian-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(thian-4-yl)prop-2-enoic acid is O=C(O)C=CC1CCSCC1.
What is the InChIKey of 3-(thian-4-yl)prop-2-enoic acid?
The InChIKey is VLYLYMOINVGKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c9-8(10)2-1-7-3-5-11-6-4-7/h1-2,7H,3-6H2,(H,9,10).
What are the key properties of 3-(thian-4-yl)prop-2-enoic acid?
3-(thian-4-yl)prop-2-enoic acid has a molecular weight of 172.25 g/mol, XLogP of 1.77, 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)prop-2-enoic acid is sourced from PubChem (CID 54398835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).