(2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol

C13H17N3OS — CID 56871448

IUPAC(2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol
SMILESCSCC[C@@H](CO)n1ccnc1-c1ccncc1
InChIInChI=1S/C13H17N3OS/c1-18-9-4-12(10-17)16-8-7-15-13(16)11-2-5-14-6-3-11/h2-3,5-8,12,17H,4,9-10H2,1H3/t12-/m0/s1
InChIKeyDEKHNFRFFINTBM-LBPRGKRZSA-N
MW263.37 g/mol
LogP2.23
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol

(2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol (PubChem CID 56871448) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol
PubChem CID56871448
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol
SMILESCSCC[C@@H](CO)n1ccnc1-c1ccncc1
InChIInChI=1S/C13H17N3OS/c1-18-9-4-12(10-17)16-8-7-15-13(16)11-2-5-14-6-3-11/h2-3,5-8,12,17H,4,9-10H2,1H3/t12-/m0/s1
InChIKeyDEKHNFRFFINTBM-LBPRGKRZSA-N
XLogP2.23
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol?
The IUPAC name of (2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol (CID 56871448) is (2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol is CSCC[C@@H](CO)n1ccnc1-c1ccncc1.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol?
The InChIKey is DEKHNFRFFINTBM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-18-9-4-12(10-17)16-8-7-15-13(16)11-2-5-14-6-3-11/h2-3,5-8,12,17H,4,9-10H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol?
(2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol has a molecular weight of 263.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(2-pyridin-4-ylimidazol-1-yl)butan-1-ol is sourced from PubChem (CID 56871448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).