tris(butylsulfanyl)phosphane

C12H27PS3 — CID 9011

IUPACtris(butylsulfanyl)phosphane
SMILESCCCCSP(SCCCC)SCCCC
InChIInChI=1S/C12H27PS3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
InChIKeyKLAPGAOQRZTCBI-UHFFFAOYSA-N
MW298.52 g/mol
LogP6.81
Rot. Bonds12

About tris(butylsulfanyl)phosphane

tris(butylsulfanyl)phosphane (PubChem CID 9011) has the molecular formula C12H27PS3 and a molecular weight of 298.52 g/mol. Its IUPAC name is tris(butylsulfanyl)phosphane.

Molecular Properties

Compound Nametris(butylsulfanyl)phosphane
PubChem CID9011
Molecular FormulaC12H27PS3
Molecular Weight298.52 g/mol
Exact Mass298.10
IUPAC Nametris(butylsulfanyl)phosphane
SMILESCCCCSP(SCCCC)SCCCC
InChIInChI=1S/C12H27PS3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
InChIKeyKLAPGAOQRZTCBI-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.52
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tris(butylsulfanyl)phosphane?
The IUPAC name of tris(butylsulfanyl)phosphane (CID 9011) is tris(butylsulfanyl)phosphane.
What is the SMILES notation for tris(butylsulfanyl)phosphane?
The canonical SMILES for tris(butylsulfanyl)phosphane is CCCCSP(SCCCC)SCCCC.
What is the InChIKey of tris(butylsulfanyl)phosphane?
The InChIKey is KLAPGAOQRZTCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27PS3/c1-4-7-10-14-13(15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3.
What are the key properties of tris(butylsulfanyl)phosphane?
tris(butylsulfanyl)phosphane has a molecular weight of 298.52 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butylsulfanyl)phosphane is sourced from PubChem (CID 9011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).