CID 160603614

C6H12N2NaO3S2 — CID 160603614

IUPAC—
SMILESCCCS(=O)(=O)O.S=c1[nH]cc[nH]1.[Na]
InChIInChI=1S/C3H4N2S.C3H8O3S.Na/c6-3-4-1-2-5-3;1-2-3-7(4,5)6;/h1-2H,(H2,4,5,6);2-3H2,1H3,(H,4,5,6);
InChIKeyREPASPTZFZZCHD-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.98
Rot. Bonds2

About CID 160603614

CID 160603614 (PubChem CID 160603614) has the molecular formula C6H12N2NaO3S2 and a molecular weight of 247.30 g/mol.

Molecular Properties

Compound NameCID 160603614
PubChem CID160603614
Molecular FormulaC6H12N2NaO3S2
Molecular Weight247.30 g/mol
Exact Mass247.02
IUPAC Name—
SMILESCCCS(=O)(=O)O.S=c1[nH]cc[nH]1.[Na]
InChIInChI=1S/C3H4N2S.C3H8O3S.Na/c6-3-4-1-2-5-3;1-2-3-7(4,5)6;/h1-2H,(H2,4,5,6);2-3H2,1H3,(H,4,5,6);
InChIKeyREPASPTZFZZCHD-UHFFFAOYSA-N
XLogP0.98
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 160603614?
The IUPAC name of CID 160603614 (CID 160603614) is not available.
What is the SMILES notation for CID 160603614?
The canonical SMILES for CID 160603614 is CCCS(=O)(=O)O.S=c1[nH]cc[nH]1.[Na].
What is the InChIKey of CID 160603614?
The InChIKey is REPASPTZFZZCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2S.C3H8O3S.Na/c6-3-4-1-2-5-3;1-2-3-7(4,5)6;/h1-2H,(H2,4,5,6);2-3H2,1H3,(H,4,5,6);.
What are the key properties of CID 160603614?
CID 160603614 has a molecular weight of 247.30 g/mol, XLogP of 0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160603614 is sourced from PubChem (CID 160603614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).