2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine

C12H15NOS — CID 176697602

IUPAC2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine
SMILESCSC1=NCC(C)(C)Oc2ccccc21
InChIInChI=1S/C12H15NOS/c1-12(2)8-13-11(15-3)9-6-4-5-7-10(9)14-12/h4-7H,8H2,1-3H3
InChIKeyOHTQZUJVTJQSKO-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.97
Rot. Bonds

About 2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine

2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine (PubChem CID 176697602) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine.

Molecular Properties

Compound Name2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine
PubChem CID176697602
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine
SMILESCSC1=NCC(C)(C)Oc2ccccc21
InChIInChI=1S/C12H15NOS/c1-12(2)8-13-11(15-3)9-6-4-5-7-10(9)14-12/h4-7H,8H2,1-3H3
InChIKeyOHTQZUJVTJQSKO-UHFFFAOYSA-N
XLogP2.97
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine?
The IUPAC name of 2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine (CID 176697602) is 2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine.
What is the SMILES notation for 2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine?
The canonical SMILES for 2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine is CSC1=NCC(C)(C)Oc2ccccc21.
What is the InChIKey of 2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine?
The InChIKey is OHTQZUJVTJQSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-12(2)8-13-11(15-3)9-6-4-5-7-10(9)14-12/h4-7H,8H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine?
2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine has a molecular weight of 221.33 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-methylsulfanyl-3H-1,4-benzoxazepine is sourced from PubChem (CID 176697602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).