(1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol

C19H21O2PS — CID 71536584

IUPAC(1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol
SMILESC=CC(C)(O)/C(=C\P(=O)(c1ccccc1)c1ccccc1)SC
InChIInChI=1S/C19H21O2PS/c1-4-19(2,20)18(23-3)15-22(21,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h4-15,20H,1H2,2-3H3/b18-15+
InChIKeyUTYWBAKMZZJSNS-OBGWFSINSA-N
MW344.42 g/mol
LogP4.14
Rot. Bonds6

About (1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol

(1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol (PubChem CID 71536584) has the molecular formula C19H21O2PS and a molecular weight of 344.42 g/mol. Its IUPAC name is (1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol
PubChem CID71536584
Molecular FormulaC19H21O2PS
Molecular Weight344.42 g/mol
Exact Mass344.10
IUPAC Name(1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol
SMILESC=CC(C)(O)/C(=C\P(=O)(c1ccccc1)c1ccccc1)SC
InChIInChI=1S/C19H21O2PS/c1-4-19(2,20)18(23-3)15-22(21,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h4-15,20H,1H2,2-3H3/b18-15+
InChIKeyUTYWBAKMZZJSNS-OBGWFSINSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol?
The IUPAC name of (1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol (CID 71536584) is (1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol.
What is the SMILES notation for (1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol?
The canonical SMILES for (1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol is C=CC(C)(O)/C(=C\P(=O)(c1ccccc1)c1ccccc1)SC.
What is the InChIKey of (1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol?
The InChIKey is UTYWBAKMZZJSNS-OBGWFSINSA-N. The full InChI is InChI=1S/C19H21O2PS/c1-4-19(2,20)18(23-3)15-22(21,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h4-15,20H,1H2,2-3H3/b18-15+.
What are the key properties of (1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol?
(1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol has a molecular weight of 344.42 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-diphenylphosphoryl-3-methyl-2-methylsulfanylpenta-1,4-dien-3-ol is sourced from PubChem (CID 71536584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).