1-bis(butylsulfanyl)phosphorylsulfanylbutane

C12H27OPS3 — CID 5125

IUPAC1-bis(butylsulfanyl)phosphorylsulfanylbutane
SMILESCCCCSP(=O)(SCCCC)SCCCC
InChIInChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3
InChIKeyZOKXUAHZSKEQSS-UHFFFAOYSA-N
MW314.52 g/mol
LogP6.69
Rot. Bonds12

About 1-bis(butylsulfanyl)phosphorylsulfanylbutane

1-bis(butylsulfanyl)phosphorylsulfanylbutane (PubChem CID 5125) has the molecular formula C12H27OPS3 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-bis(butylsulfanyl)phosphorylsulfanylbutane.

Molecular Properties

Compound Name1-bis(butylsulfanyl)phosphorylsulfanylbutane
PubChem CID5125
Molecular FormulaC12H27OPS3
Molecular Weight314.52 g/mol
Exact Mass314.10
IUPAC Name1-bis(butylsulfanyl)phosphorylsulfanylbutane
SMILESCCCCSP(=O)(SCCCC)SCCCC
InChIInChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3
InChIKeyZOKXUAHZSKEQSS-UHFFFAOYSA-N
XLogP6.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 56.69
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-bis(butylsulfanyl)phosphorylsulfanylbutane?
The IUPAC name of 1-bis(butylsulfanyl)phosphorylsulfanylbutane (CID 5125) is 1-bis(butylsulfanyl)phosphorylsulfanylbutane.
What is the SMILES notation for 1-bis(butylsulfanyl)phosphorylsulfanylbutane?
The canonical SMILES for 1-bis(butylsulfanyl)phosphorylsulfanylbutane is CCCCSP(=O)(SCCCC)SCCCC.
What is the InChIKey of 1-bis(butylsulfanyl)phosphorylsulfanylbutane?
The InChIKey is ZOKXUAHZSKEQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3.
What are the key properties of 1-bis(butylsulfanyl)phosphorylsulfanylbutane?
1-bis(butylsulfanyl)phosphorylsulfanylbutane has a molecular weight of 314.52 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(butylsulfanyl)phosphorylsulfanylbutane is sourced from PubChem (CID 5125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).