4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one

C9H15NO3S — CID 67509414

IUPAC4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one
SMILESC=CC(O)CSCC1(C)COC(=O)N1
InChIInChI=1S/C9H15NO3S/c1-3-7(11)4-14-6-9(2)5-13-8(12)10-9/h3,7,11H,1,4-6H2,2H3,(H,10,12)
InChIKeyBYPSTHLDPWBWNH-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.76
Rot. Bonds5

About 4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one

4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one (PubChem CID 67509414) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one
PubChem CID67509414
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one
SMILESC=CC(O)CSCC1(C)COC(=O)N1
InChIInChI=1S/C9H15NO3S/c1-3-7(11)4-14-6-9(2)5-13-8(12)10-9/h3,7,11H,1,4-6H2,2H3,(H,10,12)
InChIKeyBYPSTHLDPWBWNH-UHFFFAOYSA-N
XLogP0.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one (CID 67509414) is 4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one is C=CC(O)CSCC1(C)COC(=O)N1.
What is the InChIKey of 4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is BYPSTHLDPWBWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-7(11)4-14-6-9(2)5-13-8(12)10-9/h3,7,11H,1,4-6H2,2H3,(H,10,12).
What are the key properties of 4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one?
4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 217.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxybut-3-enylsulfanylmethyl)-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 67509414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).