2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan

C13H13BrO2S — CID 60625288

IUPAC2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan
SMILESBrc1cccc(OCCSCc2ccco2)c1
InChIInChI=1S/C13H13BrO2S/c14-11-3-1-4-12(9-11)16-7-8-17-10-13-5-2-6-15-13/h1-6,9H,7-8,10H2
InChIKeyHNXXUERIDZFNFV-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.35
Rot. Bonds6

About 2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan

2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan (PubChem CID 60625288) has the molecular formula C13H13BrO2S and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan
PubChem CID60625288
Molecular FormulaC13H13BrO2S
Molecular Weight313.22 g/mol
Exact Mass311.98
IUPAC Name2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan
SMILESBrc1cccc(OCCSCc2ccco2)c1
InChIInChI=1S/C13H13BrO2S/c14-11-3-1-4-12(9-11)16-7-8-17-10-13-5-2-6-15-13/h1-6,9H,7-8,10H2
InChIKeyHNXXUERIDZFNFV-UHFFFAOYSA-N
XLogP4.35
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromophenoxy)ethoxymethyl]furan
CID 54970802
2-(3-phenoxypropylsulfanylmethyl)furan
CID 78846523
1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
3-[3-(furan-2-ylmethylsulfanyl)propoxy]benzoic acid
CID 63100318
6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17413966
1-[2-(3-bromophenoxy)ethyl]-3-(furan-2-ylmethyl)urea
CID 47322764
3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
CID 43091569
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
CID 60623877
2-[2-(3-chlorophenoxy)ethylsulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 51168884
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
3-[2-(3-bromophenoxy)ethylsulfanyl]-2-methyloxolane
CID 103847387

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan?
The IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan (CID 60625288) is 2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan is Brc1cccc(OCCSCc2ccco2)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan?
The InChIKey is HNXXUERIDZFNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2S/c14-11-3-1-4-12(9-11)16-7-8-17-10-13-5-2-6-15-13/h1-6,9H,7-8,10H2.
What are the key properties of 2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan?
2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan has a molecular weight of 313.22 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan is sourced from PubChem (CID 60625288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).