6-propylsulfanyl-4H-1,4-benzoxazin-3-one

C11H13NO2S — CID 82355418

IUPAC6-propylsulfanyl-4H-1,4-benzoxazin-3-one
SMILESCCCSc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H13NO2S/c1-2-5-15-8-3-4-10-9(6-8)12-11(13)7-14-10/h3-4,6H,2,5,7H2,1H3,(H,12,13)
InChIKeyKTQBODBLWOOKEJ-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.52
Rot. Bonds3

About 6-propylsulfanyl-4H-1,4-benzoxazin-3-one

6-propylsulfanyl-4H-1,4-benzoxazin-3-one (PubChem CID 82355418) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 6-propylsulfanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-propylsulfanyl-4H-1,4-benzoxazin-3-one
PubChem CID82355418
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name6-propylsulfanyl-4H-1,4-benzoxazin-3-one
SMILESCCCSc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H13NO2S/c1-2-5-15-8-3-4-10-9(6-8)12-11(13)7-14-10/h3-4,6H,2,5,7H2,1H3,(H,12,13)
InChIKeyKTQBODBLWOOKEJ-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 82355404
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 51153528
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
CID 112724842
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
CID 63436729
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482

Frequently Asked Questions

What is the IUPAC name of 6-propylsulfanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-propylsulfanyl-4H-1,4-benzoxazin-3-one (CID 82355418) is 6-propylsulfanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-propylsulfanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-propylsulfanyl-4H-1,4-benzoxazin-3-one is CCCSc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-propylsulfanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is KTQBODBLWOOKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-5-15-8-3-4-10-9(6-8)12-11(13)7-14-10/h3-4,6H,2,5,7H2,1H3,(H,12,13).
What are the key properties of 6-propylsulfanyl-4H-1,4-benzoxazin-3-one?
6-propylsulfanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 223.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propylsulfanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82355418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).