(2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one

C10H17NO3S — CID 10561511

IUPAC(2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one
SMILESCC(C)[C@@H](O)[C@H](C)C(=O)N1CCOC1=S
InChIInChI=1S/C10H17NO3S/c1-6(2)8(12)7(3)9(13)11-4-5-14-10(11)15/h6-8,12H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyFZXQYIOMRHAOJA-JGVFFNPUSA-N
MW231.32 g/mol
LogP0.78
Rot. Bonds3

About (2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one

(2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one (PubChem CID 10561511) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one
PubChem CID10561511
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one
SMILESCC(C)[C@@H](O)[C@H](C)C(=O)N1CCOC1=S
InChIInChI=1S/C10H17NO3S/c1-6(2)8(12)7(3)9(13)11-4-5-14-10(11)15/h6-8,12H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyFZXQYIOMRHAOJA-JGVFFNPUSA-N
XLogP0.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one?
The IUPAC name of (2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one (CID 10561511) is (2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one.
What is the SMILES notation for (2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one?
The canonical SMILES for (2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one is CC(C)[C@@H](O)[C@H](C)C(=O)N1CCOC1=S.
What is the InChIKey of (2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one?
The InChIKey is FZXQYIOMRHAOJA-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-6(2)8(12)7(3)9(13)11-4-5-14-10(11)15/h6-8,12H,4-5H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one?
(2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one has a molecular weight of 231.32 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2,4-dimethyl-1-(2-sulfanylidene-1,3-oxazolidin-3-yl)pentan-1-one is sourced from PubChem (CID 10561511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).