4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane

C14H27BrOS — CID 65005656

IUPAC4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane
SMILESCCCC(CBr)(CCC)CSC1CCOCC1
InChIInChI=1S/C14H27BrOS/c1-3-7-14(11-15,8-4-2)12-17-13-5-9-16-10-6-13/h13H,3-12H2,1-2H3
InChIKeyDHKIJQOJBQSPKN-UHFFFAOYSA-N
MW323.34 g/mol
LogP4.88
Rot. Bonds8

About 4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane

4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane (PubChem CID 65005656) has the molecular formula C14H27BrOS and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane
PubChem CID65005656
Molecular FormulaC14H27BrOS
Molecular Weight323.34 g/mol
Exact Mass322.10
IUPAC Name4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane
SMILESCCCC(CBr)(CCC)CSC1CCOCC1
InChIInChI=1S/C14H27BrOS/c1-3-7-14(11-15,8-4-2)12-17-13-5-9-16-10-6-13/h13H,3-12H2,1-2H3
InChIKeyDHKIJQOJBQSPKN-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane?
The IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane (CID 65005656) is 4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane.
What is the SMILES notation for 4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane?
The canonical SMILES for 4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane is CCCC(CBr)(CCC)CSC1CCOCC1.
What is the InChIKey of 4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane?
The InChIKey is DHKIJQOJBQSPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrOS/c1-3-7-14(11-15,8-4-2)12-17-13-5-9-16-10-6-13/h13H,3-12H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane?
4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane has a molecular weight of 323.34 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-propylpentyl]sulfanyloxane is sourced from PubChem (CID 65005656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).