4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane

C12H21BrO2S — CID 107746813

IUPAC4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane
SMILESCC1OCCC1SCC1(CBr)CCOCC1
InChIInChI=1S/C12H21BrO2S/c1-10-11(2-5-15-10)16-9-12(8-13)3-6-14-7-4-12/h10-11H,2-9H2,1H3
InChIKeyHJLCTVUFGVTHSF-UHFFFAOYSA-N
MW309.27 g/mol
LogP3.09
Rot. Bonds4

About 4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane

4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane (PubChem CID 107746813) has the molecular formula C12H21BrO2S and a molecular weight of 309.27 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane
PubChem CID107746813
Molecular FormulaC12H21BrO2S
Molecular Weight309.27 g/mol
Exact Mass308.04
IUPAC Name4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane
SMILESCC1OCCC1SCC1(CBr)CCOCC1
InChIInChI=1S/C12H21BrO2S/c1-10-11(2-5-15-10)16-9-12(8-13)3-6-14-7-4-12/h10-11H,2-9H2,1H3
InChIKeyHJLCTVUFGVTHSF-UHFFFAOYSA-N
XLogP3.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Bromomethyl)-4-[(methylsulfanyl)methyl]oxane
CID 65004846
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-(oxan-4-ylsulfanylmethyl)oxane
CID 65004440
4-(Bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane
CID 65004441
4-(Bromomethyl)-4-(3-methoxypropylsulfanylmethyl)oxane
CID 65004544
4-(Bromomethyl)-4-(butylsulfanylmethyl)oxane
CID 65004742

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane (CID 107746813) is 4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane is CC1OCCC1SCC1(CBr)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane?
The InChIKey is HJLCTVUFGVTHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2S/c1-10-11(2-5-15-10)16-9-12(8-13)3-6-14-7-4-12/h10-11H,2-9H2,1H3.
What are the key properties of 4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane?
4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane has a molecular weight of 309.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane is sourced from PubChem (CID 107746813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).