1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone

C12H8Br2O2S3 — CID 14451129

IUPAC1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone
SMILESO=C(CSCC(=O)c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C12H8Br2O2S3/c13-11-3-1-9(18-11)7(15)5-17-6-8(16)10-2-4-12(14)19-10/h1-4H,5-6H2
InChIKeyLKKFAJMVJQAKIP-UHFFFAOYSA-N
MW440.20 g/mol
LogP5.13
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone

1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone (PubChem CID 14451129) has the molecular formula C12H8Br2O2S3 and a molecular weight of 440.20 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone
PubChem CID14451129
Molecular FormulaC12H8Br2O2S3
Molecular Weight440.20 g/mol
Exact Mass437.81
IUPAC Name1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone
SMILESO=C(CSCC(=O)c1ccc(Br)s1)c1ccc(Br)s1
InChIInChI=1S/C12H8Br2O2S3/c13-11-3-1-9(18-11)7(15)5-17-6-8(16)10-2-4-12(14)19-10/h1-4H,5-6H2
InChIKeyLKKFAJMVJQAKIP-UHFFFAOYSA-N
XLogP5.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.20
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone (CID 14451129) is 1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone is O=C(CSCC(=O)c1ccc(Br)s1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone?
The InChIKey is LKKFAJMVJQAKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2O2S3/c13-11-3-1-9(18-11)7(15)5-17-6-8(16)10-2-4-12(14)19-10/h1-4H,5-6H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone?
1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone has a molecular weight of 440.20 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanylethanone is sourced from PubChem (CID 14451129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).