4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane

C9H17BrOS — CID 65004386

IUPAC4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane
SMILESCCSCC1(CBr)CCOCC1
InChIInChI=1S/C9H17BrOS/c1-2-12-8-9(7-10)3-5-11-6-4-9/h2-8H2,1H3
InChIKeyHCZMENCXWVAQSC-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.93
Rot. Bonds4

About 4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane

4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane (PubChem CID 65004386) has the molecular formula C9H17BrOS and a molecular weight of 253.20 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane
PubChem CID65004386
Molecular FormulaC9H17BrOS
Molecular Weight253.20 g/mol
Exact Mass252.02
IUPAC Name4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane
SMILESCCSCC1(CBr)CCOCC1
InChIInChI=1S/C9H17BrOS/c1-2-12-8-9(7-10)3-5-11-6-4-9/h2-8H2,1H3
InChIKeyHCZMENCXWVAQSC-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane (CID 65004386) is 4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane is CCSCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane?
The InChIKey is HCZMENCXWVAQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrOS/c1-2-12-8-9(7-10)3-5-11-6-4-9/h2-8H2,1H3.
What are the key properties of 4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane?
4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane has a molecular weight of 253.20 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(ethylsulfanylmethyl)oxane is sourced from PubChem (CID 65004386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).