methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate

C8H10BrNO2S2 — CID 79399840

IUPACmethyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc(Br)cs1
InChIInChI=1S/C8H10BrNO2S2/c1-5(3-7(11)12-2)14-8-10-6(9)4-13-8/h4-5H,3H2,1-2H3
InChIKeyAJNGQCFUNJAZHX-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.95
Rot. Bonds4

About methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate

methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate (PubChem CID 79399840) has the molecular formula C8H10BrNO2S2 and a molecular weight of 296.21 g/mol. Its IUPAC name is methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate
PubChem CID79399840
Molecular FormulaC8H10BrNO2S2
Molecular Weight296.21 g/mol
Exact Mass294.93
IUPAC Namemethyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1nc(Br)cs1
InChIInChI=1S/C8H10BrNO2S2/c1-5(3-7(11)12-2)14-8-10-6(9)4-13-8/h4-5H,3H2,1-2H3
InChIKeyAJNGQCFUNJAZHX-UHFFFAOYSA-N
XLogP2.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate
CID 164959069
Methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate
CID 167505589
(4-Bromo-1,3-thiazol-2-yl) propanoate
CID 172267956
4-Bromothiazol-2-yl acetate
CID 66520221
3-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 79398733
4-Bromo-2-(3-methoxypropylsulfanyl)-1,3-thiazole
CID 79398834
2-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 79398977
3-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
CID 79399343
Methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate
CID 79399444
Methyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate
CID 79399691
3-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 79399715
Ethyl 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetate
CID 79399813

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate (CID 79399840) is methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate is COC(=O)CC(C)Sc1nc(Br)cs1.
What is the InChIKey of methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate?
The InChIKey is AJNGQCFUNJAZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S2/c1-5(3-7(11)12-2)14-8-10-6(9)4-13-8/h4-5H,3H2,1-2H3.
What are the key properties of methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate?
methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate has a molecular weight of 296.21 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 79399840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).