butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane

C16H25PS2 — CID 21391655

IUPACbutylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane
SMILESCCCCSP(=S)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H25PS2/c1-2-3-14-19-17(18,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3
InChIKeyXVFLATMCFZHDCI-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.57
Rot. Bonds6

About butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane

butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane (PubChem CID 21391655) has the molecular formula C16H25PS2 and a molecular weight of 312.48 g/mol. Its IUPAC name is butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebutylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane
PubChem CID21391655
Molecular FormulaC16H25PS2
Molecular Weight312.48 g/mol
Exact Mass312.11
IUPAC Namebutylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane
SMILESCCCCSP(=S)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H25PS2/c1-2-3-14-19-17(18,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3
InChIKeyXVFLATMCFZHDCI-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.57
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 butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane (CID 21391655) is butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane is CCCCSP(=S)(c1ccccc1)C1CCCCC1.
What is the InChIKey of butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane?
The InChIKey is XVFLATMCFZHDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25PS2/c1-2-3-14-19-17(18,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3.
What are the key properties of butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane?
butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane has a molecular weight of 312.48 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanyl-cyclohexyl-phenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 21391655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).