3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one

C11H11NO3S — CID 116872920

IUPAC3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C3(S)COC3)cc21
InChIInChI=1S/C11H11NO3S/c1-12-8-4-7(11(16)5-14-6-11)2-3-9(8)15-10(12)13/h2-4,16H,5-6H2,1H3
InChIKeyDZSANLUBWNUTMB-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.29
Rot. Bonds1

About 3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one

3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one (PubChem CID 116872920) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one
PubChem CID116872920
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C3(S)COC3)cc21
InChIInChI=1S/C11H11NO3S/c1-12-8-4-7(11(16)5-14-6-11)2-3-9(8)15-10(12)13/h2-4,16H,5-6H2,1H3
InChIKeyDZSANLUBWNUTMB-UHFFFAOYSA-N
XLogP1.29
TPSA44.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116876549
3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one
CID 116872807
5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one
CID 116871449
5-(1-aminocyclopropyl)-3-methyl-1,3-benzoxazol-2-one
CID 117292543
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
CID 117369870
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide
CID 116876214
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134
4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one
CID 116872893
5-(dimethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 117043635
3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
CID 134527822
3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one (CID 116872920) is 3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C3(S)COC3)cc21.
What is the InChIKey of 3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one?
The InChIKey is DZSANLUBWNUTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-12-8-4-7(11(16)5-14-6-11)2-3-9(8)15-10(12)13/h2-4,16H,5-6H2,1H3.
What are the key properties of 3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one?
3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one has a molecular weight of 237.28 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 116872920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).