3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide

C4H10Cl2N4O4S2 — CID 21493045

IUPAC3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide
SMILESO=S1(=O)NC(CCl)NS(=O)(=O)NC(CCl)N1
InChIInChI=1S/C4H10Cl2N4O4S2/c5-1-3-7-15(11,12)9-4(2-6)10-16(13,14)8-3/h3-4,7-10H,1-2H2
InChIKeyQCFIBJBPJLKTCF-UHFFFAOYSA-N
MW313.19 g/mol
LogP-2.02
Rot. Bonds2

About 3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide

3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide (PubChem CID 21493045) has the molecular formula C4H10Cl2N4O4S2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide.

Molecular Properties

Compound Name3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide
PubChem CID21493045
Molecular FormulaC4H10Cl2N4O4S2
Molecular Weight313.19 g/mol
Exact Mass311.95
IUPAC Name3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide
SMILESO=S1(=O)NC(CCl)NS(=O)(=O)NC(CCl)N1
InChIInChI=1S/C4H10Cl2N4O4S2/c5-1-3-7-15(11,12)9-4(2-6)10-16(13,14)8-3/h3-4,7-10H,1-2H2
InChIKeyQCFIBJBPJLKTCF-UHFFFAOYSA-N
XLogP-2.02
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide?
The IUPAC name of 3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide (CID 21493045) is 3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide.
What is the SMILES notation for 3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide?
The canonical SMILES for 3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide is O=S1(=O)NC(CCl)NS(=O)(=O)NC(CCl)N1.
What is the InChIKey of 3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide?
The InChIKey is QCFIBJBPJLKTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10Cl2N4O4S2/c5-1-3-7-15(11,12)9-4(2-6)10-16(13,14)8-3/h3-4,7-10H,1-2H2.
What are the key properties of 3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide?
3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide has a molecular weight of 313.19 g/mol, XLogP of -2.02, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(chloromethyl)-1,5,2,4,6,8-dithiatetrazocane 1,1,5,5-tetraoxide is sourced from PubChem (CID 21493045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).