3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione

C12H9NO3S — CID 139225873

IUPAC3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione
SMILESCc1ccc(-n2c(=O)ccc(=O)oc2=S)cc1
InChIInChI=1S/C12H9NO3S/c1-8-2-4-9(5-3-8)13-10(14)6-7-11(15)16-12(13)17/h2-7H,1H3
InChIKeyLZZGBKNGGHPVAL-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.83
Rot. Bonds1

About 3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione

3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione (PubChem CID 139225873) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione
PubChem CID139225873
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione
SMILESCc1ccc(-n2c(=O)ccc(=O)oc2=S)cc1
InChIInChI=1S/C12H9NO3S/c1-8-2-4-9(5-3-8)13-10(14)6-7-11(15)16-12(13)17/h2-7H,1H3
InChIKeyLZZGBKNGGHPVAL-UHFFFAOYSA-N
XLogP1.83
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris(4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 584033
2,3-bis(4-methylphenyl)oxadiaziridine
CID 174939359
4-[4-(4-methylphenyl)-5-sulfanylidene-1,2,4-oxadiazol-3-yl]chromen-2-one
CID 10520850
6,8-dichloro-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
CID 3008077
3-(4-chlorophenyl)-4,5-dimethyl-1,3-oxazole-2-thione
CID 102155003
2-bromo-7-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-one
CID 58016320
6-methoxy-3-(4-methylphenyl)-1,3-benzoxazine-2,4-dithione
CID 71591743
(5Z)-5-ethylidene-4-methylidene-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 10727410
4,6-diamino-1-(4-methylphenyl)-1,3,5-triazin-2-one
CID 13111420
4-methyl-3-(4-methylphenyl)-1,3-thiazole-2-thione
CID 902225
2,3,5-trimethyl-1-(4-methylphenyl)pyrrole
CID 139373855
3-(4-methylphenyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 13314020

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione?
The IUPAC name of 3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione (CID 139225873) is 3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione.
What is the SMILES notation for 3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione?
The canonical SMILES for 3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione is Cc1ccc(-n2c(=O)ccc(=O)oc2=S)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione?
The InChIKey is LZZGBKNGGHPVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c1-8-2-4-9(5-3-8)13-10(14)6-7-11(15)16-12(13)17/h2-7H,1H3.
What are the key properties of 3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione?
3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione has a molecular weight of 247.28 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazepine-4,7-dione is sourced from PubChem (CID 139225873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).