2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H10BrNO3S2 — CID 79875108

IUPAC2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2cc(Br)cs2)S1(=O)=O
InChIInChI=1S/C9H10BrNO3S2/c1-9(2)8(12)11(16(9,13)14)4-7-3-6(10)5-15-7/h3,5H,4H2,1-2H3
InChIKeyHBYIYKCIOKVJGE-UHFFFAOYSA-N
MW324.22 g/mol
LogP1.96
Rot. Bonds2

About 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79875108) has the molecular formula C9H10BrNO3S2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79875108
Molecular FormulaC9H10BrNO3S2
Molecular Weight324.22 g/mol
Exact Mass322.93
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2cc(Br)cs2)S1(=O)=O
InChIInChI=1S/C9H10BrNO3S2/c1-9(2)8(12)11(16(9,13)14)4-7-3-6(10)5-15-7/h3,5H,4H2,1-2H3
InChIKeyHBYIYKCIOKVJGE-UHFFFAOYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79875108) is 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(Cc2cc(Br)cs2)S1(=O)=O.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is HBYIYKCIOKVJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S2/c1-9(2)8(12)11(16(9,13)14)4-7-3-6(10)5-15-7/h3,5H,4H2,1-2H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 324.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79875108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).