6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine

C18H21NOS — CID 82355398

IUPAC6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)CSc1ccc2c(c1)NCC(c1ccccc1)O2
InChIInChI=1S/C18H21NOS/c1-13(2)12-21-15-8-9-17-16(10-15)19-11-18(20-17)14-6-4-3-5-7-14/h3-10,13,18-19H,11-12H2,1-2H3
InChIKeyPKRRJEWGXXHAEV-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.98
Rot. Bonds4

About 6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine

6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 82355398) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID82355398
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)CSc1ccc2c(c1)NCC(c1ccccc1)O2
InChIInChI=1S/C18H21NOS/c1-13(2)12-21-15-8-9-17-16(10-15)19-11-18(20-17)14-6-4-3-5-7-14/h3-10,13,18-19H,11-12H2,1-2H3
InChIKeyPKRRJEWGXXHAEV-UHFFFAOYSA-N
XLogP4.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine (CID 82355398) is 6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine is CC(C)CSc1ccc2c(c1)NCC(c1ccccc1)O2.
What is the InChIKey of 6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is PKRRJEWGXXHAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-13(2)12-21-15-8-9-17-16(10-15)19-11-18(20-17)14-6-4-3-5-7-14/h3-10,13,18-19H,11-12H2,1-2H3.
What are the key properties of 6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine?
6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 299.44 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropylsulfanyl)-2-phenyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 82355398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).