(2E)-2-(thian-3-ylidene)ethanol

C7H12OS — CID 115011622

IUPAC(2E)-2-(thian-3-ylidene)ethanol
SMILESOC/C=C1\CCCSC1
InChIInChI=1S/C7H12OS/c8-4-3-7-2-1-5-9-6-7/h3,8H,1-2,4-6H2/b7-3+
InChIKeyFOQFMQBBYYNUJG-XVNBXDOJSA-N
MW144.24 g/mol
LogP1.43
Rot. Bonds1

About (2E)-2-(thian-3-ylidene)ethanol

(2E)-2-(thian-3-ylidene)ethanol (PubChem CID 115011622) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is (2E)-2-(thian-3-ylidene)ethanol.

Molecular Properties

Compound Name(2E)-2-(thian-3-ylidene)ethanol
PubChem CID115011622
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name(2E)-2-(thian-3-ylidene)ethanol
SMILESOC/C=C1\CCCSC1
InChIInChI=1S/C7H12OS/c8-4-3-7-2-1-5-9-6-7/h3,8H,1-2,4-6H2/b7-3+
InChIKeyFOQFMQBBYYNUJG-XVNBXDOJSA-N
XLogP1.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.43
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 (2E)-2-(thian-3-ylidene)ethanol?
The IUPAC name of (2E)-2-(thian-3-ylidene)ethanol (CID 115011622) is (2E)-2-(thian-3-ylidene)ethanol.
What is the SMILES notation for (2E)-2-(thian-3-ylidene)ethanol?
The canonical SMILES for (2E)-2-(thian-3-ylidene)ethanol is OC/C=C1\CCCSC1.
What is the InChIKey of (2E)-2-(thian-3-ylidene)ethanol?
The InChIKey is FOQFMQBBYYNUJG-XVNBXDOJSA-N. The full InChI is InChI=1S/C7H12OS/c8-4-3-7-2-1-5-9-6-7/h3,8H,1-2,4-6H2/b7-3+.
What are the key properties of (2E)-2-(thian-3-ylidene)ethanol?
(2E)-2-(thian-3-ylidene)ethanol has a molecular weight of 144.24 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(thian-3-ylidene)ethanol is sourced from PubChem (CID 115011622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).