CID 77152194

C7H11NNaOS — CID 77152194

IUPAC—
SMILESO=C1NSC2CCCCC12.[Na]
InChIInChI=1S/C7H11NOS.Na/c9-7-5-3-1-2-4-6(5)10-8-7;/h5-6H,1-4H2,(H,8,9);
InChIKeyILRINEUUYRIGRE-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.94
Rot. Bonds

About CID 77152194

CID 77152194 (PubChem CID 77152194) has the molecular formula C7H11NNaOS and a molecular weight of 180.23 g/mol.

Molecular Properties

Compound NameCID 77152194
PubChem CID77152194
Molecular FormulaC7H11NNaOS
Molecular Weight180.23 g/mol
Exact Mass180.05
IUPAC Name—
SMILESO=C1NSC2CCCCC12.[Na]
InChIInChI=1S/C7H11NOS.Na/c9-7-5-3-1-2-4-6(5)10-8-7;/h5-6H,1-4H2,(H,8,9);
InChIKeyILRINEUUYRIGRE-UHFFFAOYSA-N
XLogP0.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 77152194?
The IUPAC name of CID 77152194 (CID 77152194) is not available.
What is the SMILES notation for CID 77152194?
The canonical SMILES for CID 77152194 is O=C1NSC2CCCCC12.[Na].
What is the InChIKey of CID 77152194?
The InChIKey is ILRINEUUYRIGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS.Na/c9-7-5-3-1-2-4-6(5)10-8-7;/h5-6H,1-4H2,(H,8,9);.
What are the key properties of CID 77152194?
CID 77152194 has a molecular weight of 180.23 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 77152194 is sourced from PubChem (CID 77152194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).