6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one

C12H15NO2S — CID 82355404

IUPAC6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)CSc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H15NO2S/c1-8(2)7-16-9-3-4-11-10(5-9)13-12(14)6-15-11/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyUVKBLYOSAMATJD-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.77
Rot. Bonds3

About 6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one

6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one (PubChem CID 82355404) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one
PubChem CID82355404
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)CSc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H15NO2S/c1-8(2)7-16-9-3-4-11-10(5-9)13-12(14)6-15-11/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyUVKBLYOSAMATJD-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-propylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355418
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 116924741
6-[1-(ethylamino)-2-methylbutyl]-4H-1,4-benzoxazin-3-one
CID 43492901
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one (CID 82355404) is 6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one is CC(C)CSc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is UVKBLYOSAMATJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-8(2)7-16-9-3-4-11-10(5-9)13-12(14)6-15-11/h3-5,8H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one?
6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 237.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropylsulfanyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82355404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).