2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane

C12H23BrOS — CID 106493715

IUPAC2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane
SMILESCCC(CC)(CBr)CSCC1CCCO1
InChIInChI=1S/C12H23BrOS/c1-3-12(4-2,9-13)10-15-8-11-6-5-7-14-11/h11H,3-10H2,1-2H3
InChIKeyNZODYCJIPJVAEO-UHFFFAOYSA-N
MW295.29 g/mol
LogP4.10
Rot. Bonds7

About 2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane

2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane (PubChem CID 106493715) has the molecular formula C12H23BrOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane
PubChem CID106493715
Molecular FormulaC12H23BrOS
Molecular Weight295.29 g/mol
Exact Mass294.07
IUPAC Name2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane
SMILESCCC(CC)(CBr)CSCC1CCCO1
InChIInChI=1S/C12H23BrOS/c1-3-12(4-2,9-13)10-15-8-11-6-5-7-14-11/h11H,3-10H2,1-2H3
InChIKeyNZODYCJIPJVAEO-UHFFFAOYSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Bromomethyl)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]oxolane
CID 114535991
4-[2-(Bromomethyl)-2-ethylbutyl]sulfanyloxane
CID 64999012
4-(Bromomethyl)-4-(2-methylpropylsulfanylmethyl)oxane
CID 65004284
4-(Bromomethyl)-4-(2-methoxyethylsulfanylmethyl)oxane
CID 65004335
4-(Bromomethyl)-4-(tert-butylsulfanylmethyl)oxane
CID 65004336
4-(Bromomethyl)-4-(propylsulfanylmethyl)oxane
CID 65004337
4-(Bromomethyl)-4-(butan-2-ylsulfanylmethyl)oxane
CID 65004338
4-(Bromomethyl)-4-(ethylsulfanylmethyl)oxane
CID 65004386
4-(Bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane
CID 65004441
4-(Bromomethyl)-4-(3-methoxypropylsulfanylmethyl)oxane
CID 65004544
4-(Bromomethyl)-4-(butylsulfanylmethyl)oxane
CID 65004742
4-(Bromomethyl)-4-(propan-2-ylsulfanylmethyl)oxane
CID 65004796

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane?
The IUPAC name of 2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane (CID 106493715) is 2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane.
What is the SMILES notation for 2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane?
The canonical SMILES for 2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane is CCC(CC)(CBr)CSCC1CCCO1.
What is the InChIKey of 2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane?
The InChIKey is NZODYCJIPJVAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrOS/c1-3-12(4-2,9-13)10-15-8-11-6-5-7-14-11/h11H,3-10H2,1-2H3.
What are the key properties of 2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane?
2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane has a molecular weight of 295.29 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane is sourced from PubChem (CID 106493715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).