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

C10H13BrO2S — CID 116708553

IUPAC1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one
SMILESCOC(C(=O)c1sccc1Br)C(C)C
InChIInChI=1S/C10H13BrO2S/c1-6(2)9(13-3)8(12)10-7(11)4-5-14-10/h4-6,9H,1-3H3
InChIKeyRCJMDFGDHYXACL-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.36
Rot. Bonds4

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

1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one (PubChem CID 116708553) has the molecular formula C10H13BrO2S and a molecular weight of 277.18 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one
PubChem CID116708553
Molecular FormulaC10H13BrO2S
Molecular Weight277.18 g/mol
Exact Mass275.98
IUPAC Name1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one
SMILESCOC(C(=O)c1sccc1Br)C(C)C
InChIInChI=1S/C10H13BrO2S/c1-6(2)9(13-3)8(12)10-7(11)4-5-14-10/h4-6,9H,1-3H3
InChIKeyRCJMDFGDHYXACL-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-hydroxypropan-1-one
CID 103451476
(2R)-2-amino-1-(3-bromothiophen-2-yl)propan-1-one
CID 96896773
1-(3-bromothiophen-2-yl)-2-methoxy-2-phenylethanone
CID 116751377
1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one
CID 103453115
1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one
CID 116708424
2-(3-bromothiophene-2-carbonyl)propanedinitrile
CID 79169765
3-bromo-N-methyl-N-propan-2-ylthiophene-2-carboxamide
CID 60778218
3-bromo-N-(2-methoxyethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 82951468
3-bromo-N-(2,3-dimethylbutyl)thiophene-2-carboxamide
CID 64596699
2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116708890
1-(3-bromothiophen-2-yl)-2-hydroxy-2-phenylethanone
CID 103458210
3-bromothiophene-2-carbonyl chloride
CID 2797569

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one (CID 116708553) is 1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one is COC(C(=O)c1sccc1Br)C(C)C.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one?
The InChIKey is RCJMDFGDHYXACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2S/c1-6(2)9(13-3)8(12)10-7(11)4-5-14-10/h4-6,9H,1-3H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one?
1-(3-bromothiophen-2-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-(3-bromothiophen-2-yl)-2-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 116708553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).