3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol

C10H14BrNOS — CID 107771123

IUPAC3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCc1cc(SC(C)C(C)O)ncc1Br
InChIInChI=1S/C10H14BrNOS/c1-6-4-10(12-5-9(6)11)14-8(3)7(2)13/h4-5,7-8,13H,1-3H3
InChIKeyUPLIKJDFMAVQBV-UHFFFAOYSA-N
MW276.20 g/mol
LogP3.01
Rot. Bonds3

About 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol

3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol (PubChem CID 107771123) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol
PubChem CID107771123
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCc1cc(SC(C)C(C)O)ncc1Br
InChIInChI=1S/C10H14BrNOS/c1-6-4-10(12-5-9(6)11)14-8(3)7(2)13/h4-5,7-8,13H,1-3H3
InChIKeyUPLIKJDFMAVQBV-UHFFFAOYSA-N
XLogP3.01
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol?
The IUPAC name of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol (CID 107771123) is 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol?
The canonical SMILES for 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol is Cc1cc(SC(C)C(C)O)ncc1Br.
What is the InChIKey of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol?
The InChIKey is UPLIKJDFMAVQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-6-4-10(12-5-9(6)11)14-8(3)7(2)13/h4-5,7-8,13H,1-3H3.
What are the key properties of 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol?
3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol has a molecular weight of 276.20 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]butan-2-ol is sourced from PubChem (CID 107771123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).