2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane

C12H23BrOS — CID 106493702

IUPAC2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane
SMILESCC(C)(C)C(CBr)CSCC1CCCO1
InChIInChI=1S/C12H23BrOS/c1-12(2,3)10(7-13)8-15-9-11-5-4-6-14-11/h10-11H,4-9H2,1-3H3
InChIKeyQSCKQTPYDQEAHM-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.96
Rot. Bonds5

About 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane

2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane (PubChem CID 106493702) has the molecular formula C12H23BrOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane
PubChem CID106493702
Molecular FormulaC12H23BrOS
Molecular Weight295.29 g/mol
Exact Mass294.07
IUPAC Name2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane
SMILESCC(C)(C)C(CBr)CSCC1CCCO1
InChIInChI=1S/C12H23BrOS/c1-12(2,3)10(7-13)8-15-9-11-5-4-6-14-11/h10-11H,4-9H2,1-3H3
InChIKeyQSCKQTPYDQEAHM-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.96
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

4-[2-(Bromomethyl)-3,3-dimethylbutyl]sulfanyloxane
CID 65015817
3-Bromo-4-(2-propan-2-yloxyethyl)thiolane
CID 83190188
3-Bromo-4-(2-butoxyethyl)thiolane
CID 83190635
3-Bromo-4-[2-(3-methylbutoxy)ethyl]thiolane
CID 83191568
3-Bromo-4-(2-propoxyethyl)thiolane
CID 106456064
3-Bromo-4-[2-(2-methylpropoxy)ethyl]thiolane
CID 106456065
2-[[1-(Bromomethyl)cyclobutyl]methylsulfanylmethyl]oxolane
CID 106493688
4-(Bromomethyl)-4-(oxolan-2-ylmethylsulfanylmethyl)oxane
CID 106493689
2-[(5-Bromo-3-methylpentyl)sulfanylmethyl]oxolane
CID 106493690
2-[(3-Bromo-2-methylpropyl)sulfanylmethyl]oxolane
CID 106493695
2-[2-(Bromomethyl)pentylsulfanylmethyl]oxolane
CID 106493696
2-[2-(Bromomethyl)butylsulfanylmethyl]oxolane
CID 106493706

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane?
The IUPAC name of 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane (CID 106493702) is 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane.
What is the SMILES notation for 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane?
The canonical SMILES for 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane is CC(C)(C)C(CBr)CSCC1CCCO1.
What is the InChIKey of 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane?
The InChIKey is QSCKQTPYDQEAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrOS/c1-12(2,3)10(7-13)8-15-9-11-5-4-6-14-11/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane?
2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane has a molecular weight of 295.29 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane is sourced from PubChem (CID 106493702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).