4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane

C14H21NOS — CID 67123286

IUPAC4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane
SMILESCSCC1C(c2ccccc2)COCCN1C
InChIInChI=1S/C14H21NOS/c1-15-8-9-16-10-13(14(15)11-17-2)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
InChIKeyMWCDDGSKUKCCDT-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.46
Rot. Bonds3

About 4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane

4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane (PubChem CID 67123286) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane.

Molecular Properties

Compound Name4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane
PubChem CID67123286
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane
SMILESCSCC1C(c2ccccc2)COCCN1C
InChIInChI=1S/C14H21NOS/c1-15-8-9-16-10-13(14(15)11-17-2)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3
InChIKeyMWCDDGSKUKCCDT-UHFFFAOYSA-N
XLogP2.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane?
The IUPAC name of 4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane (CID 67123286) is 4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane.
What is the SMILES notation for 4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane?
The canonical SMILES for 4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane is CSCC1C(c2ccccc2)COCCN1C.
What is the InChIKey of 4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane?
The InChIKey is MWCDDGSKUKCCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-15-8-9-16-10-13(14(15)11-17-2)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3.
What are the key properties of 4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane?
4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane has a molecular weight of 251.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(methylsulfanylmethyl)-6-phenyl-1,4-oxazepane is sourced from PubChem (CID 67123286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).