6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione

C11H11NOS2 — CID 54452727

IUPAC6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione
SMILESCC(C)c1ccc2[nH]c(=S)oc(=S)c2c1
InChIInChI=1S/C11H11NOS2/c1-6(2)7-3-4-9-8(5-7)10(14)13-11(15)12-9/h3-6H,1-2H3,(H,12,15)
InChIKeyWWBLKJDFXAYSQB-UHFFFAOYSA-N
MW237.35 g/mol
LogP4.34
Rot. Bonds1

About 6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione

6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione (PubChem CID 54452727) has the molecular formula C11H11NOS2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione
PubChem CID54452727
Molecular FormulaC11H11NOS2
Molecular Weight237.35 g/mol
Exact Mass237.03
IUPAC Name6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione
SMILESCC(C)c1ccc2[nH]c(=S)oc(=S)c2c1
InChIInChI=1S/C11H11NOS2/c1-6(2)7-3-4-9-8(5-7)10(14)13-11(15)12-9/h3-6H,1-2H3,(H,12,15)
InChIKeyWWBLKJDFXAYSQB-UHFFFAOYSA-N
XLogP4.34
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 54.34
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

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione?
The IUPAC name of 6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione (CID 54452727) is 6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione.
What is the SMILES notation for 6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione?
The canonical SMILES for 6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione is CC(C)c1ccc2[nH]c(=S)oc(=S)c2c1.
What is the InChIKey of 6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione?
The InChIKey is WWBLKJDFXAYSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS2/c1-6(2)7-3-4-9-8(5-7)10(14)13-11(15)12-9/h3-6H,1-2H3,(H,12,15).
What are the key properties of 6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione?
6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione has a molecular weight of 237.35 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1H-3,1-benzoxazine-2,4-dithione is sourced from PubChem (CID 54452727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).