(2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol

C10H17NO3S — CID 97085703

IUPAC(2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol
SMILESCC(C)c1cnc(CSC[C@@H](O)CO)o1
InChIInChI=1S/C10H17NO3S/c1-7(2)9-3-11-10(14-9)6-15-5-8(13)4-12/h3,7-8,12-13H,4-6H2,1-2H3/t8-/m0/s1
InChIKeyHCESARNYJVIYIT-QMMMGPOBSA-N
MW231.32 g/mol
LogP1.38
Rot. Bonds6

About (2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol

(2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol (PubChem CID 97085703) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol
PubChem CID97085703
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol
SMILESCC(C)c1cnc(CSC[C@@H](O)CO)o1
InChIInChI=1S/C10H17NO3S/c1-7(2)9-3-11-10(14-9)6-15-5-8(13)4-12/h3,7-8,12-13H,4-6H2,1-2H3/t8-/m0/s1
InChIKeyHCESARNYJVIYIT-QMMMGPOBSA-N
XLogP1.38
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol (CID 97085703) is (2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol is CC(C)c1cnc(CSC[C@@H](O)CO)o1.
What is the InChIKey of (2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol?
The InChIKey is HCESARNYJVIYIT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-7(2)9-3-11-10(14-9)6-15-5-8(13)4-12/h3,7-8,12-13H,4-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol?
(2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol has a molecular weight of 231.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 97085703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).