tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate

C12H16BrNO2S — CID 115590566

IUPACtert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSc1ccc(Br)cn1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)6-7-17-10-5-4-9(13)8-14-10/h4-5,8H,6-7H2,1-3H3
InChIKeyICTJYIPLROEOAG-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate

tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate (PubChem CID 115590566) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
PubChem CID115590566
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Nametert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
SMILESCC(C)(C)OC(=O)CCSc1ccc(Br)cn1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)6-7-17-10-5-4-9(13)8-14-10/h4-5,8H,6-7H2,1-3H3
InChIKeyICTJYIPLROEOAG-UHFFFAOYSA-N
XLogP3.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 146021302
4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one
CID 61339572
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
CID 61339408
tert-butyl 3-(5-cyanopyrazin-2-yl)sulfanylpropanoate
CID 100710080
6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one
CID 104623596
2-[(5-bromo-2-pyridinyl)sulfanyl]ethanol
CID 43446269
tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate
CID 71580223
tert-butyl 2-[(5-bromo-2-pyridinyl)amino]acetate
CID 54591947
tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate
CID 170737601
tert-butyl 3-pyridin-4-ylsulfanylpropanoate
CID 116662596
1-[(5-bromo-2-pyridinyl)sulfanyl]-2-methylbutan-2-ol
CID 114496317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate?
The IUPAC name of tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate (CID 115590566) is tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate is CC(C)(C)OC(=O)CCSc1ccc(Br)cn1.
What is the InChIKey of tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate?
The InChIKey is ICTJYIPLROEOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)6-7-17-10-5-4-9(13)8-14-10/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate?
tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate has a molecular weight of 318.24 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 115590566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).