N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine

C9H18N2O4S2 — CID 20509059

IUPACN,N'-bis(1,1-dioxothiolan-3-yl)methanediamine
SMILESO=S1(=O)CCC(NCNC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H18N2O4S2/c12-16(13)3-1-8(5-16)10-7-11-9-2-4-17(14,15)6-9/h8-11H,1-7H2
InChIKeyVFEZOSMPBNFVSC-UHFFFAOYSA-N
MW282.39 g/mol
LogP-1.50
Rot. Bonds4

About N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine

N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine (PubChem CID 20509059) has the molecular formula C9H18N2O4S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine.

Molecular Properties

Compound NameN,N'-bis(1,1-dioxothiolan-3-yl)methanediamine
PubChem CID20509059
Molecular FormulaC9H18N2O4S2
Molecular Weight282.39 g/mol
Exact Mass282.07
IUPAC NameN,N'-bis(1,1-dioxothiolan-3-yl)methanediamine
SMILESO=S1(=O)CCC(NCNC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C9H18N2O4S2/c12-16(13)3-1-8(5-16)10-7-11-9-2-4-17(14,15)6-9/h8-11H,1-7H2
InChIKeyVFEZOSMPBNFVSC-UHFFFAOYSA-N
XLogP-1.50
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine?
The IUPAC name of N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine (CID 20509059) is N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine.
What is the SMILES notation for N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine?
The canonical SMILES for N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine is O=S1(=O)CCC(NCNC2CCS(=O)(=O)C2)C1.
What is the InChIKey of N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine?
The InChIKey is VFEZOSMPBNFVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S2/c12-16(13)3-1-8(5-16)10-7-11-9-2-4-17(14,15)6-9/h8-11H,1-7H2.
What are the key properties of N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine?
N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine has a molecular weight of 282.39 g/mol, XLogP of -1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1,1-dioxothiolan-3-yl)methanediamine is sourced from PubChem (CID 20509059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).