4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine

C14H12INOS — CID 174920662

IUPAC4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine
SMILESCC1(CI)OC(c2cccs2)=Nc2ccccc21
InChIInChI=1S/C14H12INOS/c1-14(9-15)10-5-2-3-6-11(10)16-13(17-14)12-7-4-8-18-12/h2-8H,9H2,1H3
InChIKeyBOCVJFBSDWYUGT-UHFFFAOYSA-N
MW369.23 g/mol
LogP4.51
Rot. Bonds2

About 4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine

4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine (PubChem CID 174920662) has the molecular formula C14H12INOS and a molecular weight of 369.23 g/mol. Its IUPAC name is 4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine.

Molecular Properties

Compound Name4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine
PubChem CID174920662
Molecular FormulaC14H12INOS
Molecular Weight369.23 g/mol
Exact Mass368.97
IUPAC Name4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine
SMILESCC1(CI)OC(c2cccs2)=Nc2ccccc21
InChIInChI=1S/C14H12INOS/c1-14(9-15)10-5-2-3-6-11(10)16-13(17-14)12-7-4-8-18-12/h2-8H,9H2,1H3
InChIKeyBOCVJFBSDWYUGT-UHFFFAOYSA-N
XLogP4.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine?
The IUPAC name of 4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine (CID 174920662) is 4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine.
What is the SMILES notation for 4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine?
The canonical SMILES for 4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine is CC1(CI)OC(c2cccs2)=Nc2ccccc21.
What is the InChIKey of 4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine?
The InChIKey is BOCVJFBSDWYUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INOS/c1-14(9-15)10-5-2-3-6-11(10)16-13(17-14)12-7-4-8-18-12/h2-8H,9H2,1H3.
What are the key properties of 4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine?
4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine has a molecular weight of 369.23 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-4-methyl-2-thiophen-2-yl-3,1-benzoxazine is sourced from PubChem (CID 174920662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).