2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine

C14H21NOS — CID 82355421

IUPAC2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine
SMILESCCSc1ccc2c(c1)NCC(CC)(CC)O2
InChIInChI=1S/C14H21NOS/c1-4-14(5-2)10-15-12-9-11(17-6-3)7-8-13(12)16-14/h7-9,15H,4-6,10H2,1-3H3
InChIKeyKXDYQNIYEVDASB-UHFFFAOYSA-N
MW251.39 g/mol
LogP4.16
Rot. Bonds4

About 2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine

2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine (PubChem CID 82355421) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine
PubChem CID82355421
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine
SMILESCCSc1ccc2c(c1)NCC(CC)(CC)O2
InChIInChI=1S/C14H21NOS/c1-4-14(5-2)10-15-12-9-11(17-6-3)7-8-13(12)16-14/h7-9,15H,4-6,10H2,1-3H3
InChIKeyKXDYQNIYEVDASB-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine?
The IUPAC name of 2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine (CID 82355421) is 2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine?
The canonical SMILES for 2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine is CCSc1ccc2c(c1)NCC(CC)(CC)O2.
What is the InChIKey of 2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine?
The InChIKey is KXDYQNIYEVDASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-14(5-2)10-15-12-9-11(17-6-3)7-8-13(12)16-14/h7-9,15H,4-6,10H2,1-3H3.
What are the key properties of 2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine?
2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine has a molecular weight of 251.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-6-ethylsulfanyl-3,4-dihydro-1,4-benzoxazine is sourced from PubChem (CID 82355421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).