1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone

C10H13BrOS2 — CID 43654827

IUPAC1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone
SMILESCC(C)(C)SCC(=O)c1sccc1Br
InChIInChI=1S/C10H13BrOS2/c1-10(2,3)14-6-8(12)9-7(11)4-5-13-9/h4-5H,6H2,1-3H3
InChIKeyPGADDVVNFYXPIE-UHFFFAOYSA-N
MW293.25 g/mol
LogP4.22
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone

1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone (PubChem CID 43654827) has the molecular formula C10H13BrOS2 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone
PubChem CID43654827
Molecular FormulaC10H13BrOS2
Molecular Weight293.25 g/mol
Exact Mass291.96
IUPAC Name1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone
SMILESCC(C)(C)SCC(=O)c1sccc1Br
InChIInChI=1S/C10H13BrOS2/c1-10(2,3)14-6-8(12)9-7(11)4-5-13-9/h4-5H,6H2,1-3H3
InChIKeyPGADDVVNFYXPIE-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone (CID 43654827) is 1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone is CC(C)(C)SCC(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone?
The InChIKey is PGADDVVNFYXPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrOS2/c1-10(2,3)14-6-8(12)9-7(11)4-5-13-9/h4-5H,6H2,1-3H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone?
1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone has a molecular weight of 293.25 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-tert-butylsulfanylethanone is sourced from PubChem (CID 43654827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).