(5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone

C7H7BrO2S2 — CID 10400757

IUPAC(5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone
SMILESCSC(=O)SCc1ccc(Br)o1
InChIInChI=1S/C7H7BrO2S2/c1-11-7(9)12-4-5-2-3-6(8)10-5/h2-3H,4H2,1H3
InChIKeyPQOWFIGDVTUMKF-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.76
Rot. Bonds2

About (5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone

(5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone (PubChem CID 10400757) has the molecular formula C7H7BrO2S2 and a molecular weight of 267.17 g/mol. Its IUPAC name is (5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone
PubChem CID10400757
Molecular FormulaC7H7BrO2S2
Molecular Weight267.17 g/mol
Exact Mass265.91
IUPAC Name(5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone
SMILESCSC(=O)SCc1ccc(Br)o1
InChIInChI=1S/C7H7BrO2S2/c1-11-7(9)12-4-5-2-3-6(8)10-5/h2-3H,4H2,1H3
InChIKeyPQOWFIGDVTUMKF-UHFFFAOYSA-N
XLogP3.76
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone?
The IUPAC name of (5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone (CID 10400757) is (5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone.
What is the SMILES notation for (5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone?
The canonical SMILES for (5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone is CSC(=O)SCc1ccc(Br)o1.
What is the InChIKey of (5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone?
The InChIKey is PQOWFIGDVTUMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S2/c1-11-7(9)12-4-5-2-3-6(8)10-5/h2-3H,4H2,1H3.
What are the key properties of (5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone?
(5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone has a molecular weight of 267.17 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)methylsulfanyl-methylsulfanylmethanone is sourced from PubChem (CID 10400757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).