1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one

C14H19NO2S — CID 96519804

IUPAC1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCCC(=O)N1c2ccccc2OC[C@@H]1C
InChIInChI=1S/C14H19NO2S/c1-11-10-17-13-7-4-3-6-12(13)15(11)14(16)8-5-9-18-2/h3-4,6-7,11H,5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyDJZGCEMSRPGYMM-NSHDSACASA-N
MW265.38 g/mol
LogP2.94
Rot. Bonds4

About 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one

1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one (PubChem CID 96519804) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one
PubChem CID96519804
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCCC(=O)N1c2ccccc2OC[C@@H]1C
InChIInChI=1S/C14H19NO2S/c1-11-10-17-13-7-4-3-6-12(13)15(11)14(16)8-5-9-18-2/h3-4,6-7,11H,5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyDJZGCEMSRPGYMM-NSHDSACASA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone
CID 95898964
2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110729541
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone
CID 71987117
2-(3-fluorophenoxy)-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110729565
(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 95898926
(2,6-dimethyl-3-pyridinyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71987114
(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71924779
1-(6-methoxy-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone
CID 132516430
(3R)-3-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318937
(3S)-3-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318935
(3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318938

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one (CID 96519804) is 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one is CSCCCC(=O)N1c2ccccc2OC[C@@H]1C.
What is the InChIKey of 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is DJZGCEMSRPGYMM-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO2S/c1-11-10-17-13-7-4-3-6-12(13)15(11)14(16)8-5-9-18-2/h3-4,6-7,11H,5,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one?
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 265.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 96519804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).