4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane

C10H19BrOS — CID 65000209

IUPAC4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane
SMILESCC(C)(CBr)CSC1CCOCC1
InChIInChI=1S/C10H19BrOS/c1-10(2,7-11)8-13-9-3-5-12-6-4-9/h9H,3-8H2,1-2H3
InChIKeyJNIDJVYLDPCJPB-UHFFFAOYSA-N
MW267.23 g/mol
LogP3.32
Rot. Bonds4

About 4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane

4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane (PubChem CID 65000209) has the molecular formula C10H19BrOS and a molecular weight of 267.23 g/mol. Its IUPAC name is 4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane.

Molecular Properties

Compound Name4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane
PubChem CID65000209
Molecular FormulaC10H19BrOS
Molecular Weight267.23 g/mol
Exact Mass266.03
IUPAC Name4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane
SMILESCC(C)(CBr)CSC1CCOCC1
InChIInChI=1S/C10H19BrOS/c1-10(2,7-11)8-13-9-3-5-12-6-4-9/h9H,3-8H2,1-2H3
InChIKeyJNIDJVYLDPCJPB-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane?
The IUPAC name of 4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane (CID 65000209) is 4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane.
What is the SMILES notation for 4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane?
The canonical SMILES for 4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane is CC(C)(CBr)CSC1CCOCC1.
What is the InChIKey of 4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane?
The InChIKey is JNIDJVYLDPCJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrOS/c1-10(2,7-11)8-13-9-3-5-12-6-4-9/h9H,3-8H2,1-2H3.
What are the key properties of 4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane?
4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane has a molecular weight of 267.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,2-dimethylpropyl)sulfanyloxane is sourced from PubChem (CID 65000209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).