1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol

C21H25O2PS2 — CID 134878064

IUPAC1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)C(=C1SCCS1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25O2PS2/c1-21(2,3)19(22)18(20-25-14-15-26-20)24(23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19,22H,14-15H2,1-3H3
InChIKeyNNLXZRDHJOCEJU-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.06
Rot. Bonds4

About 1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol

1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol (PubChem CID 134878064) has the molecular formula C21H25O2PS2 and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol
PubChem CID134878064
Molecular FormulaC21H25O2PS2
Molecular Weight404.54 g/mol
Exact Mass404.10
IUPAC Name1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)C(=C1SCCS1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25O2PS2/c1-21(2,3)19(22)18(20-25-14-15-26-20)24(23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19,22H,14-15H2,1-3H3
InChIKeyNNLXZRDHJOCEJU-UHFFFAOYSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol (CID 134878064) is 1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)C(=C1SCCS1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol?
The InChIKey is NNLXZRDHJOCEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O2PS2/c1-21(2,3)19(22)18(20-25-14-15-26-20)24(23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19,22H,14-15H2,1-3H3.
What are the key properties of 1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol?
1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol has a molecular weight of 404.54 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenylphosphoryl-1-(1,3-dithiolan-2-ylidene)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 134878064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).