3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol

C11H17NO2S — CID 107772342

IUPAC3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1ccc([C@@H](C)O)nc1
InChIInChI=1S/C11H17NO2S/c1-7(13)9(3)15-10-4-5-11(8(2)14)12-6-10/h4-9,13-14H,1-3H3/t7?,8-,9?/m1/s1
InChIKeyHKWRWDUHXBFIFQ-QJAFJHJLSA-N
MW227.33 g/mol
LogP2.00
Rot. Bonds4

About 3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol

3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol (PubChem CID 107772342) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol
PubChem CID107772342
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol
SMILESCC(O)C(C)Sc1ccc([C@@H](C)O)nc1
InChIInChI=1S/C11H17NO2S/c1-7(13)9(3)15-10-4-5-11(8(2)14)12-6-10/h4-9,13-14H,1-3H3/t7?,8-,9?/m1/s1
InChIKeyHKWRWDUHXBFIFQ-QJAFJHJLSA-N
XLogP2.00
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol?
The IUPAC name of 3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol (CID 107772342) is 3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol?
The canonical SMILES for 3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol is CC(O)C(C)Sc1ccc([C@@H](C)O)nc1.
What is the InChIKey of 3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol?
The InChIKey is HKWRWDUHXBFIFQ-QJAFJHJLSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-7(13)9(3)15-10-4-5-11(8(2)14)12-6-10/h4-9,13-14H,1-3H3/t7?,8-,9?/m1/s1.
What are the key properties of 3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol?
3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol has a molecular weight of 227.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(1R)-1-hydroxyethyl]-3-pyridinyl]sulfanyl]butan-2-ol is sourced from PubChem (CID 107772342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).