CID 159853173

C6H7K2NO2S2 — CID 159853173

IUPAC—
SMILESCCOC(=O)C(C#N)=C(S)S.[K].[K]
InChIInChI=1S/C6H7NO2S2.2K/c1-2-9-5(8)4(3-7)6(10)11;;/h10-11H,2H2,1H3;;
InChIKeyNQEVKSMFCMWWHM-UHFFFAOYSA-N
MW267.46 g/mol
LogP0.38
Rot. Bonds2

About CID 159853173

CID 159853173 (PubChem CID 159853173) has the molecular formula C6H7K2NO2S2 and a molecular weight of 267.46 g/mol.

Molecular Properties

Compound NameCID 159853173
PubChem CID159853173
Molecular FormulaC6H7K2NO2S2
Molecular Weight267.46 g/mol
Exact Mass266.92
IUPAC Name—
SMILESCCOC(=O)C(C#N)=C(S)S.[K].[K]
InChIInChI=1S/C6H7NO2S2.2K/c1-2-9-5(8)4(3-7)6(10)11;;/h10-11H,2H2,1H3;;
InChIKeyNQEVKSMFCMWWHM-UHFFFAOYSA-N
XLogP0.38
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-2-cyano-3-ethylhept-2-enoate
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ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of CID 159853173?
The IUPAC name of CID 159853173 (CID 159853173) is not available.
What is the SMILES notation for CID 159853173?
The canonical SMILES for CID 159853173 is CCOC(=O)C(C#N)=C(S)S.[K].[K].
What is the InChIKey of CID 159853173?
The InChIKey is NQEVKSMFCMWWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S2.2K/c1-2-9-5(8)4(3-7)6(10)11;;/h10-11H,2H2,1H3;;.
What are the key properties of CID 159853173?
CID 159853173 has a molecular weight of 267.46 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159853173 is sourced from PubChem (CID 159853173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).