3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine

C9H16BrNS2 — CID 164656486

IUPAC3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine
SMILESBrCC1CSCCN1C1CCSC1
InChIInChI=1S/C9H16BrNS2/c10-5-9-7-13-4-2-11(9)8-1-3-12-6-8/h8-9H,1-7H2
InChIKeyYVJPKWUDKHRGPS-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.30
Rot. Bonds2

About 3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine

3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine (PubChem CID 164656486) has the molecular formula C9H16BrNS2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine.

Molecular Properties

Compound Name3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine
PubChem CID164656486
Molecular FormulaC9H16BrNS2
Molecular Weight282.27 g/mol
Exact Mass280.99
IUPAC Name3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine
SMILESBrCC1CSCCN1C1CCSC1
InChIInChI=1S/C9H16BrNS2/c10-5-9-7-13-4-2-11(9)8-1-3-12-6-8/h8-9H,1-7H2
InChIKeyYVJPKWUDKHRGPS-UHFFFAOYSA-N
XLogP2.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine 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 3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine?
The IUPAC name of 3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine (CID 164656486) is 3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine.
What is the SMILES notation for 3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine?
The canonical SMILES for 3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine is BrCC1CSCCN1C1CCSC1.
What is the InChIKey of 3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine?
The InChIKey is YVJPKWUDKHRGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNS2/c10-5-9-7-13-4-2-11(9)8-1-3-12-6-8/h8-9H,1-7H2.
What are the key properties of 3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine?
3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine has a molecular weight of 282.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(thiolan-3-yl)thiomorpholine is sourced from PubChem (CID 164656486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).