1-dichlorophosphorylsulfanylbutane

C4H9Cl2OPS — CID 14175370

IUPAC1-dichlorophosphorylsulfanylbutane
SMILESCCCCSP(=O)(Cl)Cl
InChIInChI=1S/C4H9Cl2OPS/c1-2-3-4-9-8(5,6)7/h2-4H2,1H3
InChIKeyXIBGVQOGVSQUCM-UHFFFAOYSA-N
MW207.06 g/mol
LogP4.11
Rot. Bonds4

About 1-dichlorophosphorylsulfanylbutane

1-dichlorophosphorylsulfanylbutane (PubChem CID 14175370) has the molecular formula C4H9Cl2OPS and a molecular weight of 207.06 g/mol. Its IUPAC name is 1-dichlorophosphorylsulfanylbutane.

Molecular Properties

Compound Name1-dichlorophosphorylsulfanylbutane
PubChem CID14175370
Molecular FormulaC4H9Cl2OPS
Molecular Weight207.06 g/mol
Exact Mass205.95
IUPAC Name1-dichlorophosphorylsulfanylbutane
SMILESCCCCSP(=O)(Cl)Cl
InChIInChI=1S/C4H9Cl2OPS/c1-2-3-4-9-8(5,6)7/h2-4H2,1H3
InChIKeyXIBGVQOGVSQUCM-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dichlorophosphorylsulfanylbutane?
The IUPAC name of 1-dichlorophosphorylsulfanylbutane (CID 14175370) is 1-dichlorophosphorylsulfanylbutane.
What is the SMILES notation for 1-dichlorophosphorylsulfanylbutane?
The canonical SMILES for 1-dichlorophosphorylsulfanylbutane is CCCCSP(=O)(Cl)Cl.
What is the InChIKey of 1-dichlorophosphorylsulfanylbutane?
The InChIKey is XIBGVQOGVSQUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2OPS/c1-2-3-4-9-8(5,6)7/h2-4H2,1H3.
What are the key properties of 1-dichlorophosphorylsulfanylbutane?
1-dichlorophosphorylsulfanylbutane has a molecular weight of 207.06 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dichlorophosphorylsulfanylbutane is sourced from PubChem (CID 14175370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).