tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate

C9H10BrClO2S — CID 119081516

IUPACtert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C9H10BrClO2S/c1-9(2,3)13-8(12)6-4-5(10)7(11)14-6/h4H,1-3H3
InChIKeyTYCSROCRZQEEQC-UHFFFAOYSA-N
MW297.60 g/mol
LogP4.12
Rot. Bonds1

About tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate

tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate (PubChem CID 119081516) has the molecular formula C9H10BrClO2S and a molecular weight of 297.60 g/mol. Its IUPAC name is tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
PubChem CID119081516
Molecular FormulaC9H10BrClO2S
Molecular Weight297.60 g/mol
Exact Mass295.93
IUPAC Nametert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C9H10BrClO2S/c1-9(2,3)13-8(12)6-4-5(10)7(11)14-6/h4H,1-3H3
InChIKeyTYCSROCRZQEEQC-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate
CID 166604363
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one
CID 102826873
methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate
CID 142420227
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 150499338
(4-bromo-5-chlorothiophen-2-yl)-phenylmethanone
CID 102826743
tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 134395742
(4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone
CID 106826690
tert-butyl N-[(2R)-4-(4-bromo-5-chlorothiophen-2-yl)-4-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]butyl]carbamate
CID 58201434
tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133062598
(4-bromo-5-chlorothiophen-2-yl)-(2,6-dichlorophenyl)methanone
CID 102826843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate?
The IUPAC name of tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate (CID 119081516) is tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate is CC(C)(C)OC(=O)c1cc(Br)c(Cl)s1.
What is the InChIKey of tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate?
The InChIKey is TYCSROCRZQEEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO2S/c1-9(2,3)13-8(12)6-4-5(10)7(11)14-6/h4H,1-3H3.
What are the key properties of tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate?
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate has a molecular weight of 297.60 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 119081516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).