butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane

C12H27OPS3 — CID 13190005

IUPACbutoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane
SMILESCCCCOP(=S)(SCCCC)SCCCC
InChIInChI=1S/C12H27OPS3/c1-4-7-10-13-14(15,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3
InChIKeyDJIBHHGQPSAZCY-UHFFFAOYSA-N
MW314.52 g/mol
LogP6.09
Rot. Bonds12

About butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane

butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane (PubChem CID 13190005) has the molecular formula C12H27OPS3 and a molecular weight of 314.52 g/mol. Its IUPAC name is butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Namebutoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane
PubChem CID13190005
Molecular FormulaC12H27OPS3
Molecular Weight314.52 g/mol
Exact Mass314.10
IUPAC Namebutoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane
SMILESCCCCOP(=S)(SCCCC)SCCCC
InChIInChI=1S/C12H27OPS3/c1-4-7-10-13-14(15,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3
InChIKeyDJIBHHGQPSAZCY-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 56.09
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 butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane?
The IUPAC name of butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane (CID 13190005) is butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane?
The canonical SMILES for butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane is CCCCOP(=S)(SCCCC)SCCCC.
What is the InChIKey of butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane?
The InChIKey is DJIBHHGQPSAZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27OPS3/c1-4-7-10-13-14(15,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3.
What are the key properties of butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane?
butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane has a molecular weight of 314.52 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy-bis(butylsulfanyl)-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 13190005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).