4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene

C13H27O3PS — CID 15254083

IUPAC4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene
SMILESC=CC(C)(C)C(SC)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C13H27O3PS/c1-9-13(6,7)12(18-8)17(14,15-10(2)3)16-11(4)5/h9-12H,1H2,2-8H3
InChIKeyQIRAKDCJLXDIKY-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.93
Rot. Bonds8

About 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene

4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene (PubChem CID 15254083) has the molecular formula C13H27O3PS and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene.

Molecular Properties

Compound Name4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene
PubChem CID15254083
Molecular FormulaC13H27O3PS
Molecular Weight294.40 g/mol
Exact Mass294.14
IUPAC Name4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene
SMILESC=CC(C)(C)C(SC)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C13H27O3PS/c1-9-13(6,7)12(18-8)17(14,15-10(2)3)16-11(4)5/h9-12H,1H2,2-8H3
InChIKeyQIRAKDCJLXDIKY-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene?
The IUPAC name of 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene (CID 15254083) is 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene.
What is the SMILES notation for 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene?
The canonical SMILES for 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene is C=CC(C)(C)C(SC)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene?
The InChIKey is QIRAKDCJLXDIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O3PS/c1-9-13(6,7)12(18-8)17(14,15-10(2)3)16-11(4)5/h9-12H,1H2,2-8H3.
What are the key properties of 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene?
4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene has a molecular weight of 294.40 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-di(propan-2-yloxy)phosphoryl-3,3-dimethyl-4-methylsulfanylbut-1-ene is sourced from PubChem (CID 15254083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).