1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one

C10H13BrO2S — CID 116708424

IUPAC1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one
SMILESCOC(C(=O)c1cscc1Br)C(C)C
InChIInChI=1S/C10H13BrO2S/c1-6(2)10(13-3)9(12)7-4-14-5-8(7)11/h4-6,10H,1-3H3
InChIKeyRCPAIDRNAATCTJ-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.36
Rot. Bonds4

About 1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one

1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one (PubChem CID 116708424) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one
PubChem CID116708424
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one
SMILESCOC(C(=O)c1cscc1Br)C(C)C
InChIInChI=1S/C10H13BrO2S/c1-6(2)10(13-3)9(12)7-4-14-5-8(7)11/h4-6,10H,1-3H3
InChIKeyRCPAIDRNAATCTJ-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one
CID 116708553
2-amino-1-(4-bromothiophen-3-yl)-5-methoxypentan-1-one
CID 116593844
3-amino-1-(4-bromothiophen-3-yl)-2,2,3-trimethylbutan-1-one
CID 116573728
2-amino-1-(4-bromothiophen-3-yl)pentan-1-one
CID 116554721
2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one
CID 116575230
1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one
CID 106941861
1-(4-bromothiophen-3-yl)-4-methylpentan-1-one
CID 79596702
(2-bromo-5-methoxyphenyl)-(4-bromothiophen-3-yl)methanone
CID 105116061
1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one
CID 115784113
2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one
CID 116708572
2-amino-1-(4-bromothiophen-3-yl)-2-phenylethanone
CID 116551297
4-amino-1-(4-bromothiophen-3-yl)pentan-1-one
CID 116571770

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one (CID 116708424) is 1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one is COC(C(=O)c1cscc1Br)C(C)C.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one?
The InChIKey is RCPAIDRNAATCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-6(2)10(13-3)9(12)7-4-14-5-8(7)11/h4-6,10H,1-3H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one?
1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one has a molecular weight of 277.18 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 116708424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).