3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol

C11H17NOS — CID 130816307

IUPAC3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCc1cnc(SC(C)C(C)O)c(C)c1
InChIInChI=1S/C11H17NOS/c1-7-5-8(2)11(12-6-7)14-10(4)9(3)13/h5-6,9-10,13H,1-4H3
InChIKeyCOEPWWJJAKXFDX-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.56
Rot. Bonds3

About 3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol

3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol (PubChem CID 130816307) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol
PubChem CID130816307
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol
SMILESCc1cnc(SC(C)C(C)O)c(C)c1
InChIInChI=1S/C11H17NOS/c1-7-5-8(2)11(12-6-7)14-10(4)9(3)13/h5-6,9-10,13H,1-4H3
InChIKeyCOEPWWJJAKXFDX-UHFFFAOYSA-N
XLogP2.56
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol?
The IUPAC name of 3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol (CID 130816307) is 3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol?
The canonical SMILES for 3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol is Cc1cnc(SC(C)C(C)O)c(C)c1.
What is the InChIKey of 3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol?
The InChIKey is COEPWWJJAKXFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-7-5-8(2)11(12-6-7)14-10(4)9(3)13/h5-6,9-10,13H,1-4H3.
What are the key properties of 3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol?
3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol has a molecular weight of 211.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol is sourced from PubChem (CID 130816307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).