CID 87899973

C5H14N2NaS2 — CID 87899973

IUPAC—
SMILESCCN(CC)C(=S)S.N.[Na]
InChIInChI=1S/C5H11NS2.H3N.Na/c1-3-6(4-2)5(7)8;;/h3-4H2,1-2H3,(H,7,8);1H3;
InChIKeyUDWOZEXQZYUPDJ-UHFFFAOYSA-N
MW189.30 g/mol
LogP1.32
Rot. Bonds2

About CID 87899973

CID 87899973 (PubChem CID 87899973) has the molecular formula C5H14N2NaS2 and a molecular weight of 189.30 g/mol.

Molecular Properties

Compound NameCID 87899973
PubChem CID87899973
Molecular FormulaC5H14N2NaS2
Molecular Weight189.30 g/mol
Exact Mass189.05
IUPAC Name—
SMILESCCN(CC)C(=S)S.N.[Na]
InChIInChI=1S/C5H11NS2.H3N.Na/c1-3-6(4-2)5(7)8;;/h3-4H2,1-2H3,(H,7,8);1H3;
InChIKeyUDWOZEXQZYUPDJ-UHFFFAOYSA-N
XLogP1.32
TPSA38.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87899973?
The IUPAC name of CID 87899973 (CID 87899973) is not available.
What is the SMILES notation for CID 87899973?
The canonical SMILES for CID 87899973 is CCN(CC)C(=S)S.N.[Na].
What is the InChIKey of CID 87899973?
The InChIKey is UDWOZEXQZYUPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS2.H3N.Na/c1-3-6(4-2)5(7)8;;/h3-4H2,1-2H3,(H,7,8);1H3;.
What are the key properties of CID 87899973?
CID 87899973 has a molecular weight of 189.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87899973 is sourced from PubChem (CID 87899973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).