2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane

C10H19BrOS — CID 106493714

IUPAC2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane
SMILESCC(C)(CBr)CSCC1CCCO1
InChIInChI=1S/C10H19BrOS/c1-10(2,7-11)8-13-6-9-4-3-5-12-9/h9H,3-8H2,1-2H3
InChIKeyJTEMIRIKPWIBRF-UHFFFAOYSA-N
MW267.23 g/mol
LogP3.32
Rot. Bonds5

About 2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane

2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane (PubChem CID 106493714) has the molecular formula C10H19BrOS and a molecular weight of 267.23 g/mol. Its IUPAC name is 2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane.

Molecular Properties

Compound Name2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane
PubChem CID106493714
Molecular FormulaC10H19BrOS
Molecular Weight267.23 g/mol
Exact Mass266.03
IUPAC Name2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane
SMILESCC(C)(CBr)CSCC1CCCO1
InChIInChI=1S/C10H19BrOS/c1-10(2,7-11)8-13-6-9-4-3-5-12-9/h9H,3-8H2,1-2H3
InChIKeyJTEMIRIKPWIBRF-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 53.32
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-Tert-butyl-5-propyl-1,3-oxathiolane
CID 101387766
2-(2,2-Dimethylpropylsulfanylmethyl)oxolane
CID 21060295
2-Bromo-2-[(2-methylpropan-2-yl)oxymethyl]thiolane
CID 69843463
4-(3-Bromo-2,2-dimethylpropyl)sulfanyloxane
CID 65000209
3-Bromo-4-(2-propan-2-yloxyethyl)thiolane
CID 83190188
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-(5-Bromopentylsulfanylmethyl)oxolane
CID 106493701

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane?
The IUPAC name of 2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane (CID 106493714) is 2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane.
What is the SMILES notation for 2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane?
The canonical SMILES for 2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane is CC(C)(CBr)CSCC1CCCO1.
What is the InChIKey of 2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane?
The InChIKey is JTEMIRIKPWIBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrOS/c1-10(2,7-11)8-13-6-9-4-3-5-12-9/h9H,3-8H2,1-2H3.
What are the key properties of 2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane?
2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane has a molecular weight of 267.23 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,2-dimethylpropyl)sulfanylmethyl]oxolane is sourced from PubChem (CID 106493714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).