4-(3-bromopropylsulfanyl)oxane

C8H15BrOS — CID 62996406

IUPAC4-(3-bromopropylsulfanyl)oxane
SMILESBrCCCSC1CCOCC1
InChIInChI=1S/C8H15BrOS/c9-4-1-7-11-8-2-5-10-6-3-8/h8H,1-7H2
InChIKeyDVBFMFBICBKQJU-UHFFFAOYSA-N
MW239.18 g/mol
LogP2.68
Rot. Bonds4

About 4-(3-bromopropylsulfanyl)oxane

4-(3-bromopropylsulfanyl)oxane (PubChem CID 62996406) has the molecular formula C8H15BrOS and a molecular weight of 239.18 g/mol. Its IUPAC name is 4-(3-bromopropylsulfanyl)oxane.

Molecular Properties

Compound Name4-(3-bromopropylsulfanyl)oxane
PubChem CID62996406
Molecular FormulaC8H15BrOS
Molecular Weight239.18 g/mol
Exact Mass238.00
IUPAC Name4-(3-bromopropylsulfanyl)oxane
SMILESBrCCCSC1CCOCC1
InChIInChI=1S/C8H15BrOS/c9-4-1-7-11-8-2-5-10-6-3-8/h8H,1-7H2
InChIKeyDVBFMFBICBKQJU-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropylsulfanyl)oxane?
The IUPAC name of 4-(3-bromopropylsulfanyl)oxane (CID 62996406) is 4-(3-bromopropylsulfanyl)oxane.
What is the SMILES notation for 4-(3-bromopropylsulfanyl)oxane?
The canonical SMILES for 4-(3-bromopropylsulfanyl)oxane is BrCCCSC1CCOCC1.
What is the InChIKey of 4-(3-bromopropylsulfanyl)oxane?
The InChIKey is DVBFMFBICBKQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrOS/c9-4-1-7-11-8-2-5-10-6-3-8/h8H,1-7H2.
What are the key properties of 4-(3-bromopropylsulfanyl)oxane?
4-(3-bromopropylsulfanyl)oxane has a molecular weight of 239.18 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropylsulfanyl)oxane is sourced from PubChem (CID 62996406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).