1-(methyldisulfanyl)-3-phosphorosopropane

C4H9OPS2 — CID 175222747

IUPAC1-(methyldisulfanyl)-3-phosphorosopropane
SMILESCSSCCCP=O
InChIInChI=1S/C4H9OPS2/c1-7-8-4-2-3-6-5/h2-4H2,1H3
InChIKeyAYLLIQDEDTWXGU-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.68
Rot. Bonds5

About 1-(methyldisulfanyl)-3-phosphorosopropane

1-(methyldisulfanyl)-3-phosphorosopropane (PubChem CID 175222747) has the molecular formula C4H9OPS2 and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-(methyldisulfanyl)-3-phosphorosopropane.

Molecular Properties

Compound Name1-(methyldisulfanyl)-3-phosphorosopropane
PubChem CID175222747
Molecular FormulaC4H9OPS2
Molecular Weight168.22 g/mol
Exact Mass167.98
IUPAC Name1-(methyldisulfanyl)-3-phosphorosopropane
SMILESCSSCCCP=O
InChIInChI=1S/C4H9OPS2/c1-7-8-4-2-3-6-5/h2-4H2,1H3
InChIKeyAYLLIQDEDTWXGU-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methyldisulfanyl)-3-phosphorosopropane?
The IUPAC name of 1-(methyldisulfanyl)-3-phosphorosopropane (CID 175222747) is 1-(methyldisulfanyl)-3-phosphorosopropane.
What is the SMILES notation for 1-(methyldisulfanyl)-3-phosphorosopropane?
The canonical SMILES for 1-(methyldisulfanyl)-3-phosphorosopropane is CSSCCCP=O.
What is the InChIKey of 1-(methyldisulfanyl)-3-phosphorosopropane?
The InChIKey is AYLLIQDEDTWXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9OPS2/c1-7-8-4-2-3-6-5/h2-4H2,1H3.
What are the key properties of 1-(methyldisulfanyl)-3-phosphorosopropane?
1-(methyldisulfanyl)-3-phosphorosopropane has a molecular weight of 168.22 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methyldisulfanyl)-3-phosphorosopropane is sourced from PubChem (CID 175222747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).