(3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone

C12H14Br2OS — CID 79601903

IUPAC(3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2scc(Br)c2Br)C1(C)C
InChIInChI=1S/C12H14Br2OS/c1-11(2)10(12(11,3)4)8(15)9-7(14)6(13)5-16-9/h5,10H,1-4H3
InChIKeyPTHMYYTYZVSPBH-UHFFFAOYSA-N
MW366.12 g/mol
LogP5.14
Rot. Bonds2

About (3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone

(3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 79601903) has the molecular formula C12H14Br2OS and a molecular weight of 366.12 g/mol. Its IUPAC name is (3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name(3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID79601903
Molecular FormulaC12H14Br2OS
Molecular Weight366.12 g/mol
Exact Mass363.91
IUPAC Name(3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2scc(Br)c2Br)C1(C)C
InChIInChI=1S/C12H14Br2OS/c1-11(2)10(12(11,3)4)8(15)9-7(14)6(13)5-16-9/h5,10H,1-4H3
InChIKeyPTHMYYTYZVSPBH-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.12
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of (3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 79601903) is (3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for (3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for (3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone is CC1(C)C(C(=O)c2scc(Br)c2Br)C1(C)C.
What is the InChIKey of (3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is PTHMYYTYZVSPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2OS/c1-11(2)10(12(11,3)4)8(15)9-7(14)6(13)5-16-9/h5,10H,1-4H3.
What are the key properties of (3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone?
(3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 366.12 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dibromothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 79601903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).