CID 159638530

CH8N2O4S — CID 159638530

IUPAC—
SMILESN=O.O=NS.[2H]O.[3H]OC
InChIInChI=1S/CH4O.HNOS.HNO.H2O/c1-2;2-1-3;1-2;/h2H,1H3;(H,2,3);1H;1H2/i2T;;;/hD
InChIKeyMQAWRZPLSGPQMC-ITBDNROVSA-N
MW147.17 g/mol
LogP-0.29
Rot. Bonds

About CID 159638530

CID 159638530 (PubChem CID 159638530) has the molecular formula CH8N2O4S and a molecular weight of 147.17 g/mol.

Molecular Properties

Compound NameCID 159638530
PubChem CID159638530
Molecular FormulaCH8N2O4S
Molecular Weight147.17 g/mol
Exact Mass147.03
IUPAC Name—
SMILESN=O.O=NS.[2H]O.[3H]OC
InChIInChI=1S/CH4O.HNOS.HNO.H2O/c1-2;2-1-3;1-2;/h2H,1H3;(H,2,3);1H;1H2/i2T;;;/hD
InChIKeyMQAWRZPLSGPQMC-ITBDNROVSA-N
XLogP-0.29
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159638530?
The IUPAC name of CID 159638530 (CID 159638530) is not available.
What is the SMILES notation for CID 159638530?
The canonical SMILES for CID 159638530 is N=O.O=NS.[2H]O.[3H]OC.
What is the InChIKey of CID 159638530?
The InChIKey is MQAWRZPLSGPQMC-ITBDNROVSA-N. The full InChI is InChI=1S/CH4O.HNOS.HNO.H2O/c1-2;2-1-3;1-2;/h2H,1H3;(H,2,3);1H;1H2/i2T;;;/hD.
What are the key properties of CID 159638530?
CID 159638530 has a molecular weight of 147.17 g/mol, XLogP of -0.29, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159638530 is sourced from PubChem (CID 159638530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).