CID 88829017

C5H13NaO3PS2 — CID 88829017

IUPAC—
SMILESCCOP(O)(=S)SCCOC.[Na]
InChIInChI=1S/C5H13O3PS2.Na/c1-3-8-9(6,10)11-5-4-7-2;/h3-5H2,1-2H3,(H,6,10);
InChIKeyDAZGOKBUWOZMML-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.24
Rot. Bonds6

About CID 88829017

CID 88829017 (PubChem CID 88829017) has the molecular formula C5H13NaO3PS2 and a molecular weight of 239.25 g/mol.

Molecular Properties

Compound NameCID 88829017
PubChem CID88829017
Molecular FormulaC5H13NaO3PS2
Molecular Weight239.25 g/mol
Exact Mass238.99
IUPAC Name—
SMILESCCOP(O)(=S)SCCOC.[Na]
InChIInChI=1S/C5H13O3PS2.Na/c1-3-8-9(6,10)11-5-4-7-2;/h3-5H2,1-2H3,(H,6,10);
InChIKeyDAZGOKBUWOZMML-UHFFFAOYSA-N
XLogP1.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 88829598
CID 88829598
hydroxy-octylsulfanyl-propoxy-sulfanylidene-λ5-phosphane
CID 174981933
hydroxy-pentoxy-pentylsulfanyl-sulfanylidene-λ5-phosphane;λ2-plumbane
CID 173386502
hydroxy-pentoxy-pentylsulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 87073414
hydroxy-sulfanylidene-triacontoxy-triacontylsulfanyl-λ5-phosphane
CID 161189025
2-ethylsulfanylethylsulfanyl-hydroxy-methoxy-sulfanylidene-λ5-phosphane
CID 101416438
hydroxy-octoxy-octylsulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 87073233
potassium ethoxy-(3-methoxypropylsulfanyl)-oxido-sulfanylidene-λ5-phosphane
CID 23671261
hydroxy-nonoxy-nonylsulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 87073286
ethoxy-hydroxy-propan-2-ylsulfanyl-sulfanylidene-lambda5-phosphane
CID 12882339
ethoxy(2-ethoxyethylsulfanyl)phosphinic acid;hydrochloride
CID 88697617
butan-2-ylsulfanyl-ethoxy-hydroxy-sulfanylidene-lambda5-phosphane
CID 12918771

Frequently Asked Questions

What is the IUPAC name of CID 88829017?
The IUPAC name of CID 88829017 (CID 88829017) is not available.
What is the SMILES notation for CID 88829017?
The canonical SMILES for CID 88829017 is CCOP(O)(=S)SCCOC.[Na].
What is the InChIKey of CID 88829017?
The InChIKey is DAZGOKBUWOZMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O3PS2.Na/c1-3-8-9(6,10)11-5-4-7-2;/h3-5H2,1-2H3,(H,6,10);.
What are the key properties of CID 88829017?
CID 88829017 has a molecular weight of 239.25 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88829017 is sourced from PubChem (CID 88829017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).