2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane

C9H17BrOS — CID 106493695

IUPAC2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane
SMILESCC(CBr)CSCC1CCCO1
InChIInChI=1S/C9H17BrOS/c1-8(5-10)6-12-7-9-3-2-4-11-9/h8-9H,2-7H2,1H3
InChIKeyWHAGWCNOIYJISX-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.93
Rot. Bonds5

About 2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane

2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane (PubChem CID 106493695) has the molecular formula C9H17BrOS and a molecular weight of 253.20 g/mol. Its IUPAC name is 2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane.

Molecular Properties

Compound Name2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane
PubChem CID106493695
Molecular FormulaC9H17BrOS
Molecular Weight253.20 g/mol
Exact Mass252.02
IUPAC Name2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane
SMILESCC(CBr)CSCC1CCCO1
InChIInChI=1S/C9H17BrOS/c1-8(5-10)6-12-7-9-3-2-4-11-9/h8-9H,2-7H2,1H3
InChIKeyWHAGWCNOIYJISX-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

(3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane
CID 118120914
2-Bromo-2-[(2-methylpropan-2-yl)oxymethyl]thiolane
CID 69843463
4-(3-Bromo-2-methylpropyl)sulfanyloxane
CID 64996460
3-Bromo-4-(2-propan-2-yloxyethyl)thiolane
CID 83190188
3-Bromo-4-(2-butoxyethyl)thiolane
CID 83190635
3-Bromo-4-(2-ethoxyethyl)thiolane
CID 83191067
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-[(5-Bromo-3-methylpentyl)sulfanylmethyl]oxolane
CID 106493690
2-[2-(Bromomethyl)pentylsulfanylmethyl]oxolane
CID 106493696
2-(5-Bromopentylsulfanylmethyl)oxolane
CID 106493701

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane?
The IUPAC name of 2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane (CID 106493695) is 2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane.
What is the SMILES notation for 2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane?
The canonical SMILES for 2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane is CC(CBr)CSCC1CCCO1.
What is the InChIKey of 2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane?
The InChIKey is WHAGWCNOIYJISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrOS/c1-8(5-10)6-12-7-9-3-2-4-11-9/h8-9H,2-7H2,1H3.
What are the key properties of 2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane?
2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane has a molecular weight of 253.20 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-methylpropyl)sulfanylmethyl]oxolane is sourced from PubChem (CID 106493695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).