6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one

C21H25NO3S — CID 13260531

IUPAC6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(OCCCCSCc3ccccc3)cc21
InChIInChI=1S/C21H25NO3S/c1-21(2)18-14-17(10-11-19(18)22-20(23)25-21)24-12-6-7-13-26-15-16-8-4-3-5-9-16/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3,(H,22,23)
InChIKeyNVEUCMFIYRICSJ-UHFFFAOYSA-N
MW371.50 g/mol
LogP5.58
Rot. Bonds8

About 6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one

6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one (PubChem CID 13260531) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
PubChem CID13260531
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(OCCCCSCc3ccccc3)cc21
InChIInChI=1S/C21H25NO3S/c1-21(2)18-14-17(10-11-19(18)22-20(23)25-21)24-12-6-7-13-26-15-16-8-4-3-5-9-16/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3,(H,22,23)
InChIKeyNVEUCMFIYRICSJ-UHFFFAOYSA-N
XLogP5.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one (CID 13260531) is 6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one is CC1(C)OC(=O)Nc2ccc(OCCCCSCc3ccccc3)cc21.
What is the InChIKey of 6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The InChIKey is NVEUCMFIYRICSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-21(2)18-14-17(10-11-19(18)22-20(23)25-21)24-12-6-7-13-26-15-16-8-4-3-5-9-16/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3,(H,22,23).
What are the key properties of 6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one has a molecular weight of 371.50 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 13260531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).