6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one

C14H12BrNO2S — CID 62300385

IUPAC6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1ccsc1C(Br)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H12BrNO2S/c1-8-5-6-19-13(8)12(15)9-3-4-10-11(7-9)18-14(17)16(10)2/h3-7,12H,1-2H3
InChIKeyDSYQAKWMPRCZFL-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.99
Rot. Bonds2

About 6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62300385) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID62300385
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1ccsc1C(Br)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H12BrNO2S/c1-8-5-6-19-13(8)12(15)9-3-4-10-11(7-9)18-14(17)16(10)2/h3-7,12H,1-2H3
InChIKeyDSYQAKWMPRCZFL-UHFFFAOYSA-N
XLogP3.99
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 62300385) is 6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cc1ccsc1C(Br)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is DSYQAKWMPRCZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c1-8-5-6-19-13(8)12(15)9-3-4-10-11(7-9)18-14(17)16(10)2/h3-7,12H,1-2H3.
What are the key properties of 6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 338.23 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62300385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).