(Z)-4-(thian-4-yl)but-3-enoic acid

C9H14O2S — CID 117267378

IUPAC(Z)-4-(thian-4-yl)but-3-enoic acid
SMILESO=C(O)C/C=C\C1CCSCC1
InChIInChI=1S/C9H14O2S/c10-9(11)3-1-2-8-4-6-12-7-5-8/h1-2,8H,3-7H2,(H,10,11)/b2-1-
InChIKeyUGDUXXCHHCZMFC-UPHRSURJSA-N
MW186.28 g/mol
LogP2.16
Rot. Bonds3

About (Z)-4-(thian-4-yl)but-3-enoic acid

(Z)-4-(thian-4-yl)but-3-enoic acid (PubChem CID 117267378) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is (Z)-4-(thian-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(thian-4-yl)but-3-enoic acid
PubChem CID117267378
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name(Z)-4-(thian-4-yl)but-3-enoic acid
SMILESO=C(O)C/C=C\C1CCSCC1
InChIInChI=1S/C9H14O2S/c10-9(11)3-1-2-8-4-6-12-7-5-8/h1-2,8H,3-7H2,(H,10,11)/b2-1-
InChIKeyUGDUXXCHHCZMFC-UPHRSURJSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(thian-4-yl)but-3-enoic acid?
The IUPAC name of (Z)-4-(thian-4-yl)but-3-enoic acid (CID 117267378) is (Z)-4-(thian-4-yl)but-3-enoic acid.
What is the SMILES notation for (Z)-4-(thian-4-yl)but-3-enoic acid?
The canonical SMILES for (Z)-4-(thian-4-yl)but-3-enoic acid is O=C(O)C/C=C\C1CCSCC1.
What is the InChIKey of (Z)-4-(thian-4-yl)but-3-enoic acid?
The InChIKey is UGDUXXCHHCZMFC-UPHRSURJSA-N. The full InChI is InChI=1S/C9H14O2S/c10-9(11)3-1-2-8-4-6-12-7-5-8/h1-2,8H,3-7H2,(H,10,11)/b2-1-.
What are the key properties of (Z)-4-(thian-4-yl)but-3-enoic acid?
(Z)-4-(thian-4-yl)but-3-enoic acid has a molecular weight of 186.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(thian-4-yl)but-3-enoic acid is sourced from PubChem (CID 117267378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).