2-bromo-1-(5-dodecylthiophen-2-yl)ethanone

C18H29BrOS — CID 102077651

IUPAC2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
SMILESCCCCCCCCCCCCc1ccc(C(=O)CBr)s1
InChIInChI=1S/C18H29BrOS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(21-16)17(20)15-19/h13-14H,2-12,15H2,1H3
InChIKeyFHSUTLAHROUKHQ-UHFFFAOYSA-N
MW373.40 g/mol
LogP6.79
Rot. Bonds13

About 2-bromo-1-(5-dodecylthiophen-2-yl)ethanone

2-bromo-1-(5-dodecylthiophen-2-yl)ethanone (PubChem CID 102077651) has the molecular formula C18H29BrOS and a molecular weight of 373.40 g/mol. Its IUPAC name is 2-bromo-1-(5-dodecylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
PubChem CID102077651
Molecular FormulaC18H29BrOS
Molecular Weight373.40 g/mol
Exact Mass372.11
IUPAC Name2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
SMILESCCCCCCCCCCCCc1ccc(C(=O)CBr)s1
InChIInChI=1S/C18H29BrOS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(21-16)17(20)15-19/h13-14H,2-12,15H2,1H3
InChIKeyFHSUTLAHROUKHQ-UHFFFAOYSA-N
XLogP6.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.40
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
2,5-diheptylthiophene
CID 607114
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CID 132557960
6-(5-propanoylthiophen-2-yl)hexanoate
CID 2173300
1-(5-ethylthiophen-2-yl)pentan-1-one
CID 43160903
2-dodecyl-5-ethylthiophene
CID 528251
1-(5-butylthiophen-2-yl)-2,2-difluoroethanone
CID 164895301
1-(5-ethylthiophen-2-yl)-2-pentoxyethanone
CID 43801255
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89187647

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-dodecylthiophen-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-dodecylthiophen-2-yl)ethanone (CID 102077651) is 2-bromo-1-(5-dodecylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-dodecylthiophen-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-dodecylthiophen-2-yl)ethanone is CCCCCCCCCCCCc1ccc(C(=O)CBr)s1.
What is the InChIKey of 2-bromo-1-(5-dodecylthiophen-2-yl)ethanone?
The InChIKey is FHSUTLAHROUKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrOS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(21-16)17(20)15-19/h13-14H,2-12,15H2,1H3.
What are the key properties of 2-bromo-1-(5-dodecylthiophen-2-yl)ethanone?
2-bromo-1-(5-dodecylthiophen-2-yl)ethanone has a molecular weight of 373.40 g/mol, XLogP of 6.79, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-dodecylthiophen-2-yl)ethanone is sourced from PubChem (CID 102077651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).