4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide

C7H14BrNO2S — CID 61286722

IUPAC4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(CCCBr)CC1
InChIInChI=1S/C7H14BrNO2S/c8-2-1-3-9-4-6-12(10,11)7-5-9/h1-7H2
InChIKeyAKELLPFCNTVVPB-UHFFFAOYSA-N
MW256.16 g/mol
LogP0.50
Rot. Bonds3

About 4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide

4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide (PubChem CID 61286722) has the molecular formula C7H14BrNO2S and a molecular weight of 256.16 g/mol. Its IUPAC name is 4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide
PubChem CID61286722
Molecular FormulaC7H14BrNO2S
Molecular Weight256.16 g/mol
Exact Mass254.99
IUPAC Name4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(CCCBr)CC1
InChIInChI=1S/C7H14BrNO2S/c8-2-1-3-9-4-6-12(10,11)7-5-9/h1-7H2
InChIKeyAKELLPFCNTVVPB-UHFFFAOYSA-N
XLogP0.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromopropyl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide (CID 61286722) is 4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(CCCBr)CC1.
What is the InChIKey of 4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is AKELLPFCNTVVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2S/c8-2-1-3-9-4-6-12(10,11)7-5-9/h1-7H2.
What are the key properties of 4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide?
4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 256.16 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 61286722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).