6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran

C14H27O3PS2 — CID 11198545

IUPAC6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran
SMILESCSC1(P(=O)(OC(C)C)OC(C)C)CC(C)=C(C)CS1
InChIInChI=1S/C14H27O3PS2/c1-10(2)16-18(15,17-11(3)4)14(19-7)8-12(5)13(6)9-20-14/h10-11H,8-9H2,1-7H3
InChIKeyGUIYXKYWWIKYCD-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.52
Rot. Bonds6

About 6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran

6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran (PubChem CID 11198545) has the molecular formula C14H27O3PS2 and a molecular weight of 338.48 g/mol. Its IUPAC name is 6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran.

Molecular Properties

Compound Name6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran
PubChem CID11198545
Molecular FormulaC14H27O3PS2
Molecular Weight338.48 g/mol
Exact Mass338.11
IUPAC Name6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran
SMILESCSC1(P(=O)(OC(C)C)OC(C)C)CC(C)=C(C)CS1
InChIInChI=1S/C14H27O3PS2/c1-10(2)16-18(15,17-11(3)4)14(19-7)8-12(5)13(6)9-20-14/h10-11H,8-9H2,1-7H3
InChIKeyGUIYXKYWWIKYCD-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran?
The IUPAC name of 6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran (CID 11198545) is 6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran.
What is the SMILES notation for 6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran?
The canonical SMILES for 6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran is CSC1(P(=O)(OC(C)C)OC(C)C)CC(C)=C(C)CS1.
What is the InChIKey of 6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran?
The InChIKey is GUIYXKYWWIKYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O3PS2/c1-10(2)16-18(15,17-11(3)4)14(19-7)8-12(5)13(6)9-20-14/h10-11H,8-9H2,1-7H3.
What are the key properties of 6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran?
6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran has a molecular weight of 338.48 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-di(propan-2-yloxy)phosphoryl-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran is sourced from PubChem (CID 11198545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).