(4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine

C26H25F6N2OPS — CID 10053482

IUPAC(4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine
SMILESCC(OP1(=S)N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C)c1ccccc1
InChIInChI=1S/C26H25F6N2OPS/c1-17(18-9-5-4-6-10-18)35-36(37)33(2)23(19-11-7-13-21(15-19)25(27,28)29)24(34(36)3)20-12-8-14-22(16-20)26(30,31)32/h4-17,23-24H,1-3H3/t17?,23-,24-/m0/s1
InChIKeyODAVRQIPVNJEPS-BLFAFILHSA-N
MW558.53 g/mol
LogP8.39
Rot. Bonds5

About (4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine

(4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine (PubChem CID 10053482) has the molecular formula C26H25F6N2OPS and a molecular weight of 558.53 g/mol. Its IUPAC name is (4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine.

Molecular Properties

Compound Name(4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine
PubChem CID10053482
Molecular FormulaC26H25F6N2OPS
Molecular Weight558.53 g/mol
Exact Mass558.13
IUPAC Name(4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine
SMILESCC(OP1(=S)N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C)c1ccccc1
InChIInChI=1S/C26H25F6N2OPS/c1-17(18-9-5-4-6-10-18)35-36(37)33(2)23(19-11-7-13-21(15-19)25(27,28)29)24(34(36)3)20-12-8-14-22(16-20)26(30,31)32/h4-17,23-24H,1-3H3/t17?,23-,24-/m0/s1
InChIKeyODAVRQIPVNJEPS-BLFAFILHSA-N
XLogP8.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-[[(4S,5S)-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2λ5-diazaphospholidin-2-yl]oxy]-N-methyl-1-phenylpropan-2-amine
CID 10372052
(4S,5S)-2-[deuterio(phenyl)methoxy]-1,3-dimethyl-2-selanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine
CID 10054169
(4S,5S)-1,3-dimethyl-2-(2-phenylbutan-2-yloxy)-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2-diazaphospholidine
CID 10460313
1-benzhydryl-3-[1-[3-(trifluoromethyl)phenyl]ethoxy]azetidine
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O-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 10899748
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CID 18722963
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide
CID 171372621
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CID 22373348
(2S)-1-phenyl-4-[(2S)-2-phenylpropyl]-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
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1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine?
The IUPAC name of (4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine (CID 10053482) is (4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine.
What is the SMILES notation for (4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine?
The canonical SMILES for (4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine is CC(OP1(=S)N(C)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](c2cccc(C(F)(F)F)c2)N1C)c1ccccc1.
What is the InChIKey of (4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine?
The InChIKey is ODAVRQIPVNJEPS-BLFAFILHSA-N. The full InChI is InChI=1S/C26H25F6N2OPS/c1-17(18-9-5-4-6-10-18)35-36(37)33(2)23(19-11-7-13-21(15-19)25(27,28)29)24(34(36)3)20-12-8-14-22(16-20)26(30,31)32/h4-17,23-24H,1-3H3/t17?,23-,24-/m0/s1.
What are the key properties of (4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine?
(4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine has a molecular weight of 558.53 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1,3-dimethyl-2-(1-phenylethoxy)-2-sulfanylidene-4,5-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda5-diazaphospholidine is sourced from PubChem (CID 10053482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).