1-(thian-4-yl)ethanone

C7H12OS — CID 18715066

IUPAC1-(thian-4-yl)ethanone
SMILESCC(=O)C1CCSCC1
InChIInChI=1S/C7H12OS/c1-6(8)7-2-4-9-5-3-7/h7H,2-5H2,1H3
InChIKeyDTDVABNLQCBXLH-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.72
Rot. Bonds1

About 1-(thian-4-yl)ethanone

1-(thian-4-yl)ethanone (PubChem CID 18715066) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 1-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(thian-4-yl)ethanone
PubChem CID18715066
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name1-(thian-4-yl)ethanone
SMILESCC(=O)C1CCSCC1
InChIInChI=1S/C7H12OS/c1-6(8)7-2-4-9-5-3-7/h7H,2-5H2,1H3
InChIKeyDTDVABNLQCBXLH-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-yl)ethanone?
The IUPAC name of 1-(thian-4-yl)ethanone (CID 18715066) is 1-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(thian-4-yl)ethanone?
The canonical SMILES for 1-(thian-4-yl)ethanone is CC(=O)C1CCSCC1.
What is the InChIKey of 1-(thian-4-yl)ethanone?
The InChIKey is DTDVABNLQCBXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-6(8)7-2-4-9-5-3-7/h7H,2-5H2,1H3.
What are the key properties of 1-(thian-4-yl)ethanone?
1-(thian-4-yl)ethanone has a molecular weight of 144.24 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)ethanone is sourced from PubChem (CID 18715066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).