tert-butyl 3-pyridin-4-ylsulfanylpropanoate

C12H17NO2S — CID 116662596

IUPACtert-butyl 3-pyridin-4-ylsulfanylpropanoate
SMILESCC(C)(C)OC(=O)CCSc1ccncc1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)15-11(14)6-9-16-10-4-7-13-8-5-10/h4-5,7-8H,6,9H2,1-3H3
InChIKeyVMXMPGGTZMUFQD-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl 3-pyridin-4-ylsulfanylpropanoate

tert-butyl 3-pyridin-4-ylsulfanylpropanoate (PubChem CID 116662596) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is tert-butyl 3-pyridin-4-ylsulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-pyridin-4-ylsulfanylpropanoate
PubChem CID116662596
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nametert-butyl 3-pyridin-4-ylsulfanylpropanoate
SMILESCC(C)(C)OC(=O)CCSc1ccncc1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)15-11(14)6-9-16-10-4-7-13-8-5-10/h4-5,7-8H,6,9H2,1-3H3
InChIKeyVMXMPGGTZMUFQD-UHFFFAOYSA-N
XLogP2.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872
tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
CID 115590566
tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate
CID 113227654
tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate
CID 81004061
6-pyridin-4-ylsulfanylhexan-3-one
CID 104623642
2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide
CID 15295262
4-(3,4,4-trifluorobut-3-enylsulfanyl)pyridine
CID 154269112
tert-butyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoate
CID 116662600
2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide;hydrochloride
CID 19079137
9-pyridin-4-ylsulfanylnonanoic acid
CID 139664242
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-pyridin-4-ylsulfanylpropanoate?
The IUPAC name of tert-butyl 3-pyridin-4-ylsulfanylpropanoate (CID 116662596) is tert-butyl 3-pyridin-4-ylsulfanylpropanoate.
What is the SMILES notation for tert-butyl 3-pyridin-4-ylsulfanylpropanoate?
The canonical SMILES for tert-butyl 3-pyridin-4-ylsulfanylpropanoate is CC(C)(C)OC(=O)CCSc1ccncc1.
What is the InChIKey of tert-butyl 3-pyridin-4-ylsulfanylpropanoate?
The InChIKey is VMXMPGGTZMUFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,3)15-11(14)6-9-16-10-4-7-13-8-5-10/h4-5,7-8H,6,9H2,1-3H3.
What are the key properties of tert-butyl 3-pyridin-4-ylsulfanylpropanoate?
tert-butyl 3-pyridin-4-ylsulfanylpropanoate has a molecular weight of 239.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-pyridin-4-ylsulfanylpropanoate is sourced from PubChem (CID 116662596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).