1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone

C12H7BrClFO2S2 — CID 113318129

IUPAC1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone
SMILESO=C(CS(=O)c1ccc(F)c(Cl)c1)c1ccc(Br)s1
InChIInChI=1S/C12H7BrClFO2S2/c13-12-4-3-11(18-12)10(16)6-19(17)7-1-2-9(15)8(14)5-7/h1-5H,6H2
InChIKeyNZVGELSQUKKAPK-UHFFFAOYSA-N
MW381.68 g/mol
LogP4.29
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone

1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone (PubChem CID 113318129) has the molecular formula C12H7BrClFO2S2 and a molecular weight of 381.68 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone
PubChem CID113318129
Molecular FormulaC12H7BrClFO2S2
Molecular Weight381.68 g/mol
Exact Mass379.87
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone
SMILESO=C(CS(=O)c1ccc(F)c(Cl)c1)c1ccc(Br)s1
InChIInChI=1S/C12H7BrClFO2S2/c13-12-4-3-11(18-12)10(16)6-19(17)7-1-2-9(15)8(14)5-7/h1-5H,6H2
InChIKeyNZVGELSQUKKAPK-UHFFFAOYSA-N
XLogP4.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.68
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone (CID 113318129) is 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone is O=C(CS(=O)c1ccc(F)c(Cl)c1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone?
The InChIKey is NZVGELSQUKKAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClFO2S2/c13-12-4-3-11(18-12)10(16)6-19(17)7-1-2-9(15)8(14)5-7/h1-5H,6H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone?
1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone has a molecular weight of 381.68 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)sulfinylethanone is sourced from PubChem (CID 113318129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).