7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one

C18H17NO2S — CID 52943650

IUPAC7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCc1ccc2c(=S)n(-c3ccc(C(C)C)cc3)c(=O)oc2c1
InChIInChI=1S/C18H17NO2S/c1-11(2)13-5-7-14(8-6-13)19-17(22)15-9-4-12(3)10-16(15)21-18(19)20/h4-11H,1-3H3
InChIKeyCGZQZZHLNPTLQQ-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.75
Rot. Bonds2

About 7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one

7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (PubChem CID 52943650) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
PubChem CID52943650
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one
SMILESCc1ccc2c(=S)n(-c3ccc(C(C)C)cc3)c(=O)oc2c1
InChIInChI=1S/C18H17NO2S/c1-11(2)13-5-7-14(8-6-13)19-17(22)15-9-4-12(3)10-16(15)21-18(19)20/h4-11H,1-3H3
InChIKeyCGZQZZHLNPTLQQ-UHFFFAOYSA-N
XLogP4.75
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The IUPAC name of 7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one (CID 52943650) is 7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one.
What is the SMILES notation for 7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The canonical SMILES for 7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is Cc1ccc2c(=S)n(-c3ccc(C(C)C)cc3)c(=O)oc2c1.
What is the InChIKey of 7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
The InChIKey is CGZQZZHLNPTLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-11(2)13-5-7-14(8-6-13)19-17(22)15-9-4-12(3)10-16(15)21-18(19)20/h4-11H,1-3H3.
What are the key properties of 7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one?
7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one has a molecular weight of 311.41 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(4-propan-2-ylphenyl)-4-sulfanylidene-1,3-benzoxazin-2-one is sourced from PubChem (CID 52943650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).