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

C11H15BrO2S — CID 105092454

IUPAC1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1cc(Br)cs1
InChIInChI=1S/C11H15BrO2S/c1-2-4-14-5-3-10(13)7-11-6-9(12)8-15-11/h6,8H,2-5,7H2,1H3
InChIKeySPOUCRCUMHGQMS-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.44
Rot. Bonds7

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

1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one (PubChem CID 105092454) has the molecular formula C11H15BrO2S and a molecular weight of 291.21 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one
PubChem CID105092454
Molecular FormulaC11H15BrO2S
Molecular Weight291.21 g/mol
Exact Mass290.00
IUPAC Name1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)Cc1cc(Br)cs1
InChIInChI=1S/C11H15BrO2S/c1-2-4-14-5-3-10(13)7-11-6-9(12)8-15-11/h6,8H,2-5,7H2,1H3
InChIKeySPOUCRCUMHGQMS-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146964
1-(4-bromothiophen-2-yl)hexan-2-one
CID 79404796
1-(5-bromothiophen-2-yl)-4-propoxybutan-2-one
CID 105088827
4-bromo-2-(propoxymethyl)thiophene
CID 59332771
1-(4-bromothiophen-2-yl)-4-methylsulfanylbutan-2-one
CID 105092529
1-(4-bromothiophen-2-yl)-4-(methylamino)butan-2-one
CID 116561191
1-(4-bromothiophen-2-yl)-3-(methylamino)propan-2-one
CID 116553807
1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214038
N-[(4-bromothiophen-2-yl)methyl]-3-propoxypropan-1-amine
CID 82941408
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)-3-(2-methoxyphenyl)propan-2-one
CID 62620804

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one (CID 105092454) is 1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one is CCCOCCC(=O)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one?
The InChIKey is SPOUCRCUMHGQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S/c1-2-4-14-5-3-10(13)7-11-6-9(12)8-15-11/h6,8H,2-5,7H2,1H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one?
1-(4-bromothiophen-2-yl)-4-propoxybutan-2-one has a molecular weight of 291.21 g/mol, XLogP of 3.44, 7 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-propoxybutan-2-one is sourced from PubChem (CID 105092454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).