3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one

C14H19NO4S2 — CID 155953393

IUPAC3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one
SMILESCC(CSCc1ccc2oc(=O)n(C)c2c1)CS(C)(=O)=O
InChIInChI=1S/C14H19NO4S2/c1-10(9-21(3,17)18)7-20-8-11-4-5-13-12(6-11)15(2)14(16)19-13/h4-6,10H,7-9H2,1-3H3
InChIKeyOXZYERSBLWYVGX-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.05
Rot. Bonds6

About 3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one

3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one (PubChem CID 155953393) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one
PubChem CID155953393
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one
SMILESCC(CSCc1ccc2oc(=O)n(C)c2c1)CS(C)(=O)=O
InChIInChI=1S/C14H19NO4S2/c1-10(9-21(3,17)18)7-20-8-11-4-5-13-12(6-11)15(2)14(16)19-13/h4-6,10H,7-9H2,1-3H3
InChIKeyOXZYERSBLWYVGX-UHFFFAOYSA-N
XLogP2.05
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one (CID 155953393) is 3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one is CC(CSCc1ccc2oc(=O)n(C)c2c1)CS(C)(=O)=O.
What is the InChIKey of 3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one?
The InChIKey is OXZYERSBLWYVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-10(9-21(3,17)18)7-20-8-11-4-5-13-12(6-11)15(2)14(16)19-13/h4-6,10H,7-9H2,1-3H3.
What are the key properties of 3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one?
3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one has a molecular weight of 329.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methyl-3-methylsulfonylpropyl)sulfanylmethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 155953393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).