6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one

C14H19NO5S — CID 104521176

IUPAC6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(O)C(C)S(C)(=O)=O)ccc21
InChIInChI=1S/C14H19NO5S/c1-4-7-15-11-6-5-10(8-12(11)20-14(15)17)13(16)9(2)21(3,18)19/h5-6,8-9,13,16H,4,7H2,1-3H3
InChIKeyYVLYYHDZCOFZMI-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.47
Rot. Bonds5

About 6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one

6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one (PubChem CID 104521176) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
PubChem CID104521176
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(O)C(C)S(C)(=O)=O)ccc21
InChIInChI=1S/C14H19NO5S/c1-4-7-15-11-6-5-10(8-12(11)20-14(15)17)13(16)9(2)21(3,18)19/h5-6,8-9,13,16H,4,7H2,1-3H3
InChIKeyYVLYYHDZCOFZMI-UHFFFAOYSA-N
XLogP1.47
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
CID 104521568
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300066
6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 62298658
6-(4-amino-1-hydroxybutyl)-3-propyl-1,3-benzoxazol-2-one
CID 82341307
6-[2-methyl-1-(propylamino)propyl]-3-propyl-1,3-benzoxazol-2-one
CID 62300946
6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
CID 82758221
6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
6-[hydroxy-(2-methylfuran-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 62300581
6-(2-cyclopentyl-1-hydroxyethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299898
6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894
6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one
CID 65157944

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one (CID 104521176) is 6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(O)C(C)S(C)(=O)=O)ccc21.
What is the InChIKey of 6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is YVLYYHDZCOFZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-4-7-15-11-6-5-10(8-12(11)20-14(15)17)13(16)9(2)21(3,18)19/h5-6,8-9,13,16H,4,7H2,1-3H3.
What are the key properties of 6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one?
6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 313.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 104521176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).