(2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one

C25H25OPS — CID 12671063

IUPAC(2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H](c2ccccc2)P(=S)(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H25OPS/c1-18-23(26)19(2)25(21-14-8-4-9-15-21)27(28,22-16-10-5-11-17-22)24(18)20-12-6-3-7-13-20/h3-19,24-25H,1-2H3/t18-,19+,24-,25-,27?/m1/s1
InChIKeyCZYBJWCUZFNIEA-UEGKIQBDSA-N
MW404.52 g/mol
LogP6.13
Rot. Bonds3

About (2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one

(2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one (PubChem CID 12671063) has the molecular formula C25H25OPS and a molecular weight of 404.52 g/mol. Its IUPAC name is (2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one.

Molecular Properties

Compound Name(2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one
PubChem CID12671063
Molecular FormulaC25H25OPS
Molecular Weight404.52 g/mol
Exact Mass404.14
IUPAC Name(2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H](c2ccccc2)P(=S)(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H25OPS/c1-18-23(26)19(2)25(21-14-8-4-9-15-21)27(28,22-16-10-5-11-17-22)24(18)20-12-6-3-7-13-20/h3-19,24-25H,1-2H3/t18-,19+,24-,25-,27?/m1/s1
InChIKeyCZYBJWCUZFNIEA-UEGKIQBDSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one with MolForge

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Related Compounds

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1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one
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2-methyl-3-phenylcyclopentan-1-one
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(3R,4S,5R)-3,5-dimethyl-4-phenylpyrrolidin-2-one
CID 15432500
5-methyl-2-phenyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
CID 10105167
2-benzoyl-4-methyl-3-phenylcyclobutan-1-one
CID 20723879
(4R,5R)-2-ethylsulfanyl-5-methyl-4-phenyl-4,5-dihydro-1,3-thiazin-6-one
CID 101433700

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one?
The IUPAC name of (2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one (CID 12671063) is (2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one.
What is the SMILES notation for (2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one?
The canonical SMILES for (2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one is C[C@@H]1C(=O)[C@H](C)[C@H](c2ccccc2)P(=S)(c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one?
The InChIKey is CZYBJWCUZFNIEA-UEGKIQBDSA-N. The full InChI is InChI=1S/C25H25OPS/c1-18-23(26)19(2)25(21-14-8-4-9-15-21)27(28,22-16-10-5-11-17-22)24(18)20-12-6-3-7-13-20/h3-19,24-25H,1-2H3/t18-,19+,24-,25-,27?/m1/s1.
What are the key properties of (2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one?
(2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one has a molecular weight of 404.52 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one is sourced from PubChem (CID 12671063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).