1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone

C12H16OS3 — CID 79973600

IUPAC1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone
SMILESCCc1ccc(CC(=O)C2CSCCS2)s1
InChIInChI=1S/C12H16OS3/c1-2-9-3-4-10(16-9)7-11(13)12-8-14-5-6-15-12/h3-4,12H,2,5-8H2,1H3
InChIKeyRPFRXHKEDIANHF-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.27
Rot. Bonds4

About 1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone

1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone (PubChem CID 79973600) has the molecular formula C12H16OS3 and a molecular weight of 272.46 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone
PubChem CID79973600
Molecular FormulaC12H16OS3
Molecular Weight272.46 g/mol
Exact Mass272.04
IUPAC Name1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone
SMILESCCc1ccc(CC(=O)C2CSCCS2)s1
InChIInChI=1S/C12H16OS3/c1-2-9-3-4-10(16-9)7-11(13)12-8-14-5-6-15-12/h3-4,12H,2,5-8H2,1H3
InChIKeyRPFRXHKEDIANHF-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone?
The IUPAC name of 1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone (CID 79973600) is 1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone is CCc1ccc(CC(=O)C2CSCCS2)s1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone?
The InChIKey is RPFRXHKEDIANHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS3/c1-2-9-3-4-10(16-9)7-11(13)12-8-14-5-6-15-12/h3-4,12H,2,5-8H2,1H3.
What are the key properties of 1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone?
1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone has a molecular weight of 272.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone is sourced from PubChem (CID 79973600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).