CID 70448861

C7H7NNaOS — CID 70448861

IUPAC—
SMILESC/C=C1/C(=O)N2C=CS[C@H]12.[Na]
InChIInChI=1S/C7H7NOS.Na/c1-2-5-6(9)8-3-4-10-7(5)8;/h2-4,7H,1H3;/b5-2-;/t7-;/m1./s1
InChIKeyUVHLBADJASVIHZ-NLEFTWLJSA-N
MW176.20 g/mol
LogP0.94
Rot. Bonds

About CID 70448861

CID 70448861 (PubChem CID 70448861) has the molecular formula C7H7NNaOS and a molecular weight of 176.20 g/mol.

Molecular Properties

Compound NameCID 70448861
PubChem CID70448861
Molecular FormulaC7H7NNaOS
Molecular Weight176.20 g/mol
Exact Mass176.01
IUPAC Name—
SMILESC/C=C1/C(=O)N2C=CS[C@H]12.[Na]
InChIInChI=1S/C7H7NOS.Na/c1-2-5-6(9)8-3-4-10-7(5)8;/h2-4,7H,1H3;/b5-2-;/t7-;/m1./s1
InChIKeyUVHLBADJASVIHZ-NLEFTWLJSA-N
XLogP0.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 70448861?
The IUPAC name of CID 70448861 (CID 70448861) is not available.
What is the SMILES notation for CID 70448861?
The canonical SMILES for CID 70448861 is C/C=C1/C(=O)N2C=CS[C@H]12.[Na].
What is the InChIKey of CID 70448861?
The InChIKey is UVHLBADJASVIHZ-NLEFTWLJSA-N. The full InChI is InChI=1S/C7H7NOS.Na/c1-2-5-6(9)8-3-4-10-7(5)8;/h2-4,7H,1H3;/b5-2-;/t7-;/m1./s1.
What are the key properties of CID 70448861?
CID 70448861 has a molecular weight of 176.20 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70448861 is sourced from PubChem (CID 70448861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).