3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol

C12H19NO2S — CID 107875022

IUPAC3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol
SMILESCC(C)(C)c1ccc(SCC(O)CO)nc1
InChIInChI=1S/C12H19NO2S/c1-12(2,3)9-4-5-11(13-6-9)16-8-10(15)7-14/h4-6,10,14-15H,7-8H2,1-3H3
InChIKeyBKSRHCPAMGEVQD-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.82
Rot. Bonds4

About 3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol

3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol (PubChem CID 107875022) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol
PubChem CID107875022
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol
SMILESCC(C)(C)c1ccc(SCC(O)CO)nc1
InChIInChI=1S/C12H19NO2S/c1-12(2,3)9-4-5-11(13-6-9)16-8-10(15)7-14/h4-6,10,14-15H,7-8H2,1-3H3
InChIKeyBKSRHCPAMGEVQD-UHFFFAOYSA-N
XLogP1.82
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol (CID 107875022) is 3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol is CC(C)(C)c1ccc(SCC(O)CO)nc1.
What is the InChIKey of 3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
The InChIKey is BKSRHCPAMGEVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-12(2,3)9-4-5-11(13-6-9)16-8-10(15)7-14/h4-6,10,14-15H,7-8H2,1-3H3.
What are the key properties of 3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol has a molecular weight of 241.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-2-pyridinyl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 107875022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).