3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde

C12H9BrOS2 — CID 19744634

IUPAC3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde
SMILESO=Cc1cccc(CSc2cc(Br)cs2)c1
InChIInChI=1S/C12H9BrOS2/c13-11-5-12(16-8-11)15-7-10-3-1-2-9(4-10)6-14/h1-6,8H,7H2
InChIKeyFZQZVXDMCMNMIZ-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.62
Rot. Bonds4

About 3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde

3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde (PubChem CID 19744634) has the molecular formula C12H9BrOS2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde
PubChem CID19744634
Molecular FormulaC12H9BrOS2
Molecular Weight313.24 g/mol
Exact Mass311.93
IUPAC Name3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde
SMILESO=Cc1cccc(CSc2cc(Br)cs2)c1
InChIInChI=1S/C12H9BrOS2/c13-11-5-12(16-8-11)15-7-10-3-1-2-9(4-10)6-14/h1-6,8H,7H2
InChIKeyFZQZVXDMCMNMIZ-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde?
The IUPAC name of 3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde (CID 19744634) is 3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde is O=Cc1cccc(CSc2cc(Br)cs2)c1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde?
The InChIKey is FZQZVXDMCMNMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrOS2/c13-11-5-12(16-8-11)15-7-10-3-1-2-9(4-10)6-14/h1-6,8H,7H2.
What are the key properties of 3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde?
3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde has a molecular weight of 313.24 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)sulfanylmethyl]benzaldehyde is sourced from PubChem (CID 19744634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).