(4-bromothiophen-3-yl)-(oxan-4-yl)methanone

C10H11BrO2S — CID 79596494

IUPAC(4-bromothiophen-3-yl)-(oxan-4-yl)methanone
SMILESO=C(c1cscc1Br)C1CCOCC1
InChIInChI=1S/C10H11BrO2S/c11-9-6-14-5-8(9)10(12)7-1-3-13-4-2-7/h5-7H,1-4H2
InChIKeyNFKRWWGVRRIPIZ-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.12
Rot. Bonds2

About (4-bromothiophen-3-yl)-(oxan-4-yl)methanone

(4-bromothiophen-3-yl)-(oxan-4-yl)methanone (PubChem CID 79596494) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is (4-bromothiophen-3-yl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(4-bromothiophen-3-yl)-(oxan-4-yl)methanone
PubChem CID79596494
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name(4-bromothiophen-3-yl)-(oxan-4-yl)methanone
SMILESO=C(c1cscc1Br)C1CCOCC1
InChIInChI=1S/C10H11BrO2S/c11-9-6-14-5-8(9)10(12)7-1-3-13-4-2-7/h5-7H,1-4H2
InChIKeyNFKRWWGVRRIPIZ-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-3-yl)-(oxan-4-yl)methanone?
The IUPAC name of (4-bromothiophen-3-yl)-(oxan-4-yl)methanone (CID 79596494) is (4-bromothiophen-3-yl)-(oxan-4-yl)methanone.
What is the SMILES notation for (4-bromothiophen-3-yl)-(oxan-4-yl)methanone?
The canonical SMILES for (4-bromothiophen-3-yl)-(oxan-4-yl)methanone is O=C(c1cscc1Br)C1CCOCC1.
What is the InChIKey of (4-bromothiophen-3-yl)-(oxan-4-yl)methanone?
The InChIKey is NFKRWWGVRRIPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c11-9-6-14-5-8(9)10(12)7-1-3-13-4-2-7/h5-7H,1-4H2.
What are the key properties of (4-bromothiophen-3-yl)-(oxan-4-yl)methanone?
(4-bromothiophen-3-yl)-(oxan-4-yl)methanone has a molecular weight of 275.17 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-3-yl)-(oxan-4-yl)methanone is sourced from PubChem (CID 79596494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).