butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane

C11H23O2PS — CID 54452194

IUPACbutan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane
SMILESC=CCP(=S)(OCCCC)OC(C)CC
InChIInChI=1S/C11H23O2PS/c1-5-8-9-12-14(15,10-6-2)13-11(4)7-3/h6,11H,2,5,7-10H2,1,3-4H3
InChIKeyWVRUHSDPIUPTTB-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.11
Rot. Bonds9

About butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane

butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane (PubChem CID 54452194) has the molecular formula C11H23O2PS and a molecular weight of 250.34 g/mol. Its IUPAC name is butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebutan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane
PubChem CID54452194
Molecular FormulaC11H23O2PS
Molecular Weight250.34 g/mol
Exact Mass250.12
IUPAC Namebutan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane
SMILESC=CCP(=S)(OCCCC)OC(C)CC
InChIInChI=1S/C11H23O2PS/c1-5-8-9-12-14(15,10-6-2)13-11(4)7-3/h6,11H,2,5,7-10H2,1,3-4H3
InChIKeyWVRUHSDPIUPTTB-UHFFFAOYSA-N
XLogP4.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane?
The IUPAC name of butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane (CID 54452194) is butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane is C=CCP(=S)(OCCCC)OC(C)CC.
What is the InChIKey of butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane?
The InChIKey is WVRUHSDPIUPTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O2PS/c1-5-8-9-12-14(15,10-6-2)13-11(4)7-3/h6,11H,2,5,7-10H2,1,3-4H3.
What are the key properties of butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane?
butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane has a molecular weight of 250.34 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-butoxy-prop-2-enyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 54452194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).