2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane

C11H21BrOS — CID 106493690

IUPAC2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane
SMILESCC(CCBr)CCSCC1CCCO1
InChIInChI=1S/C11H21BrOS/c1-10(4-6-12)5-8-14-9-11-3-2-7-13-11/h10-11H,2-9H2,1H3
InChIKeyGKJOLEQGXZHUNI-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.71
Rot. Bonds7

About 2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane

2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane (PubChem CID 106493690) has the molecular formula C11H21BrOS and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane.

Molecular Properties

Compound Name2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane
PubChem CID106493690
Molecular FormulaC11H21BrOS
Molecular Weight281.26 g/mol
Exact Mass280.05
IUPAC Name2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane
SMILESCC(CCBr)CCSCC1CCCO1
InChIInChI=1S/C11H21BrOS/c1-10(4-6-12)5-8-14-9-11-3-2-7-13-11/h10-11H,2-9H2,1H3
InChIKeyGKJOLEQGXZHUNI-UHFFFAOYSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 53.71
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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Related Compounds

3-(2-Propan-2-yloxyethyl)thiolane
CID 156869176
1-Methylidene-3-(2-propan-2-yloxyethyl)thiolane
CID 167616471
4-(5-Bromo-3-methylpentyl)sulfanyloxane
CID 65654671
3-Bromo-4-(2-propan-2-yloxyethyl)thiolane
CID 83190188
3-Bromo-4-(3-ethoxypropyl)thiolane
CID 83190536
3-Bromo-4-(2-butoxyethyl)thiolane
CID 83190635
3-Bromo-4-(2-ethoxyethyl)thiolane
CID 83191067
3-Bromo-4-[2-(2-methoxyethoxy)ethyl]thiolane
CID 83191365
3-Bromo-4-(2-methoxyethyl)thiolane
CID 83191563
3-Bromo-4-[2-(3-methylbutoxy)ethyl]thiolane
CID 83191568
3-Bromo-4-[2-(3-methoxypropoxy)ethyl]thiolane
CID 103182555
3-Bromo-4-(2-methoxypropyl)thiolane
CID 104169038

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane?
The IUPAC name of 2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane (CID 106493690) is 2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane.
What is the SMILES notation for 2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane?
The canonical SMILES for 2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane is CC(CCBr)CCSCC1CCCO1.
What is the InChIKey of 2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane?
The InChIKey is GKJOLEQGXZHUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrOS/c1-10(4-6-12)5-8-14-9-11-3-2-7-13-11/h10-11H,2-9H2,1H3.
What are the key properties of 2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane?
2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane has a molecular weight of 281.26 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-methylpentyl)sulfanylmethyl]oxolane is sourced from PubChem (CID 106493690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).