4-(4-bromobutylsulfanyl)oxane

C9H17BrOS — CID 62995864

IUPAC4-(4-bromobutylsulfanyl)oxane
SMILESBrCCCCSC1CCOCC1
InChIInChI=1S/C9H17BrOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-8H2
InChIKeyHYZMRVYYFCNXNE-UHFFFAOYSA-N
MW253.20 g/mol
LogP3.07
Rot. Bonds5

About 4-(4-bromobutylsulfanyl)oxane

4-(4-bromobutylsulfanyl)oxane (PubChem CID 62995864) has the molecular formula C9H17BrOS and a molecular weight of 253.20 g/mol. Its IUPAC name is 4-(4-bromobutylsulfanyl)oxane.

Molecular Properties

Compound Name4-(4-bromobutylsulfanyl)oxane
PubChem CID62995864
Molecular FormulaC9H17BrOS
Molecular Weight253.20 g/mol
Exact Mass252.02
IUPAC Name4-(4-bromobutylsulfanyl)oxane
SMILESBrCCCCSC1CCOCC1
InChIInChI=1S/C9H17BrOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-8H2
InChIKeyHYZMRVYYFCNXNE-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-((2-Bromoethyl)sulfanyl)oxane
CID 62996404
4-(4-Bromobutylsulfonyl)oxane
CID 62996053
4-(3-Bromopropylsulfanyl)oxane
CID 62996406
4-(5-Bromopentylsulfanyl)oxane
CID 64203774
4-(5-Bromopentylsulfonyl)oxane
CID 64209768
4-(3-Bromo-2-methylpropyl)sulfanyloxane
CID 64996460
4-[2-(Bromomethyl)-2-ethylbutyl]sulfanyloxane
CID 64999012
4-(3-Bromo-2,2-dimethylpropyl)sulfanyloxane
CID 65000209
4-[2-(Bromomethyl)butylsulfanyl]oxane
CID 65000210
4-(Bromomethyl)-4-(tert-butylsulfanylmethyl)oxane
CID 65004336
4-(Bromomethyl)-4-(propylsulfanylmethyl)oxane
CID 65004337
4-(Bromomethyl)-4-(butan-2-ylsulfanylmethyl)oxane
CID 65004338

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobutylsulfanyl)oxane?
The IUPAC name of 4-(4-bromobutylsulfanyl)oxane (CID 62995864) is 4-(4-bromobutylsulfanyl)oxane.
What is the SMILES notation for 4-(4-bromobutylsulfanyl)oxane?
The canonical SMILES for 4-(4-bromobutylsulfanyl)oxane is BrCCCCSC1CCOCC1.
What is the InChIKey of 4-(4-bromobutylsulfanyl)oxane?
The InChIKey is HYZMRVYYFCNXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h9H,1-8H2.
What are the key properties of 4-(4-bromobutylsulfanyl)oxane?
4-(4-bromobutylsulfanyl)oxane has a molecular weight of 253.20 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobutylsulfanyl)oxane is sourced from PubChem (CID 62995864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).