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

C10H11ClOS3 — CID 79971128

IUPAC2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone
SMILESO=C(Cc1ccc(Cl)s1)C1CSCCS1
InChIInChI=1S/C10H11ClOS3/c11-10-2-1-7(15-10)5-8(12)9-6-13-3-4-14-9/h1-2,9H,3-6H2
InChIKeyYYDXYUKFLHSEAX-UHFFFAOYSA-N
MW278.85 g/mol
LogP3.36
Rot. Bonds3

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

2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone (PubChem CID 79971128) has the molecular formula C10H11ClOS3 and a molecular weight of 278.85 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone
PubChem CID79971128
Molecular FormulaC10H11ClOS3
Molecular Weight278.85 g/mol
Exact Mass277.97
IUPAC Name2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone
SMILESO=C(Cc1ccc(Cl)s1)C1CSCCS1
InChIInChI=1S/C10H11ClOS3/c11-10-2-1-7(15-10)5-8(12)9-6-13-3-4-14-9/h1-2,9H,3-6H2
InChIKeyYYDXYUKFLHSEAX-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.85
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone (CID 79971128) is 2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone is O=C(Cc1ccc(Cl)s1)C1CSCCS1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone?
The InChIKey is YYDXYUKFLHSEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS3/c11-10-2-1-7(15-10)5-8(12)9-6-13-3-4-14-9/h1-2,9H,3-6H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone?
2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone has a molecular weight of 278.85 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 79971128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).