1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one

C9H11BrOS2 — CID 105092529

IUPAC1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one
SMILESCSCCC(=O)Cc1cc(Br)cs1
InChIInChI=1S/C9H11BrOS2/c1-12-3-2-8(11)5-9-4-7(10)6-13-9/h4,6H,2-3,5H2,1H3
InChIKeyMDGQANJJUBYGKT-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.38
Rot. Bonds5

About 1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one

1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one (PubChem CID 105092529) has the molecular formula C9H11BrOS2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one
PubChem CID105092529
Molecular FormulaC9H11BrOS2
Molecular Weight279.22 g/mol
Exact Mass277.94
IUPAC Name1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one
SMILESCSCCC(=O)Cc1cc(Br)cs1
InChIInChI=1S/C9H11BrOS2/c1-12-3-2-8(11)5-9-4-7(10)6-13-9/h4,6H,2-3,5H2,1H3
InChIKeyMDGQANJJUBYGKT-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromothiophen-2-yl)hexan-2-one
CID 79404796
1-(4-bromothiophen-2-yl)-4-(methylamino)butan-2-one
CID 116561191
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-methylsulfanylpropanamide
CID 55028858
1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one
CID 105092454
1-(4-bromothiophen-2-yl)-3-(methylamino)propan-2-one
CID 116553807
1-(4-bromothiophen-2-yl)pent-4-en-2-one
CID 116659507
1-(4-bromothiophen-2-yl)-4-(cyclopropylamino)butan-2-one
CID 116559386
1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146964
1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one
CID 65139576
2-(4-bromothiophen-2-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105092482
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylacetamide
CID 47250162
1-(3-bromophenyl)-3-(4-bromothiophen-2-yl)propan-2-one
CID 62621721

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one (CID 105092529) is 1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one is CSCCC(=O)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one?
The InChIKey is MDGQANJJUBYGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrOS2/c1-12-3-2-8(11)5-9-4-7(10)6-13-9/h4,6H,2-3,5H2,1H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one?
1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one has a molecular weight of 279.22 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one is sourced from PubChem (CID 105092529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).