5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one

C11H11NO2S — CID 3004444

IUPAC5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCc1cc2oc(=O)[nH]c(=S)c2c(C)c1C
InChIInChI=1S/C11H11NO2S/c1-5-4-8-9(7(3)6(5)2)10(15)12-11(13)14-8/h4H,1-3H3,(H,12,13,15)
InChIKeySBRKWOZHWZAQRS-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.78
Rot. Bonds

About 5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one

5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 3004444) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID3004444
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCc1cc2oc(=O)[nH]c(=S)c2c(C)c1C
InChIInChI=1S/C11H11NO2S/c1-5-4-8-9(7(3)6(5)2)10(15)12-11(13)14-8/h4H,1-3H3,(H,12,13,15)
InChIKeySBRKWOZHWZAQRS-UHFFFAOYSA-N
XLogP2.78
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
4-fluoro-5-methyl-3H-1,3-benzoxazol-2-one
CID 15675947
(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid
CID 67126861
oxophosphane;2,3,4-trimethylbicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
CID 174600753
6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
5-methyl-6-[(E)-prop-1-enyl]-3H-1,3-benzoxazol-2-one
CID 155726920
3H-1,3-benzoxazol-2-one;ethane;methane
CID 142031035
1,6-dimethyl-8,9,10,11-tetrahydro-7H-pyrano[2,3-c]carbazol-3-one
CID 3272254
6-[methyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 117043939
6-[amino-(2,6-difluoro-3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 82797093
6-[amino-(2,4,5-trimethylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 65151595
3-tert-butyl-4,8,9-trimethylfuro[2,3-f]chromen-7-one
CID 907301

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one (CID 3004444) is 5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one is Cc1cc2oc(=O)[nH]c(=S)c2c(C)c1C.
What is the InChIKey of 5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is SBRKWOZHWZAQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-5-4-8-9(7(3)6(5)2)10(15)12-11(13)14-8/h4H,1-3H3,(H,12,13,15).
What are the key properties of 5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one?
5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 221.28 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethyl-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 3004444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).