(4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine

C24H26BrN2OPS — CID 23421700

IUPAC(4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
SMILESC[C@H](OP1(=S)N(C)[C@H](c2ccccc2)[C@@H](c2ccccc2)N1C)c1ccccc1Br
InChIInChI=1S/C24H26BrN2OPS/c1-18(21-16-10-11-17-22(21)25)28-29(30)26(2)23(19-12-6-4-7-13-19)24(27(29)3)20-14-8-5-9-15-20/h4-18,23-24H,1-3H3/t18-,23+,24+/m0/s1
InChIKeyBDXLZYJRMFEFQS-NTUVXCKYSA-N
MW501.43 g/mol
LogP7.11
Rot. Bonds5

About (4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine

(4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (PubChem CID 23421700) has the molecular formula C24H26BrN2OPS and a molecular weight of 501.43 g/mol. Its IUPAC name is (4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.

Molecular Properties

Compound Name(4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
PubChem CID23421700
Molecular FormulaC24H26BrN2OPS
Molecular Weight501.43 g/mol
Exact Mass500.07
IUPAC Name(4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
SMILESC[C@H](OP1(=S)N(C)[C@H](c2ccccc2)[C@@H](c2ccccc2)N1C)c1ccccc1Br
InChIInChI=1S/C24H26BrN2OPS/c1-18(21-16-10-11-17-22(21)25)28-29(30)26(2)23(19-12-6-4-7-13-19)24(27(29)3)20-14-8-5-9-15-20/h4-18,23-24H,1-3H3/t18-,23+,24+/m0/s1
InChIKeyBDXLZYJRMFEFQS-NTUVXCKYSA-N
XLogP7.11
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 57.11
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

(4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
CID 23421718
O-[1-(2-bromophenyl)ethyl]hydroxylamine
CID 117104899
1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene
CID 15877454
[(1S)-1-(2-bromophenyl)ethyl] acetate
CID 130609094
(2S,3S,5R,6R)-1,3,5-trimethyl-2,6-diphenyl-4-propan-2-ylpiperidin-4-ol
CID 7112212
[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate
CID 10066387
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
1-(2-bromophenyl)ethanethiol
CID 43124084
(1S)-1-(2-bromophenyl)ethanol
CID 139073913
1-(2-bromophenyl)ethyl propanoate
CID 174661782
1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
CID 140663803
(4R,5S)-N,N,3-trimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-oxazaphospholidin-2-amine
CID 23262175

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The IUPAC name of (4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine (CID 23421700) is (4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine.
What is the SMILES notation for (4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The canonical SMILES for (4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is C[C@H](OP1(=S)N(C)[C@H](c2ccccc2)[C@@H](c2ccccc2)N1C)c1ccccc1Br.
What is the InChIKey of (4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
The InChIKey is BDXLZYJRMFEFQS-NTUVXCKYSA-N. The full InChI is InChI=1S/C24H26BrN2OPS/c1-18(21-16-10-11-17-22(21)25)28-29(30)26(2)23(19-12-6-4-7-13-19)24(27(29)3)20-14-8-5-9-15-20/h4-18,23-24H,1-3H3/t18-,23+,24+/m0/s1.
What are the key properties of (4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine?
(4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine has a molecular weight of 501.43 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[(1S)-1-(2-bromophenyl)ethoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine is sourced from PubChem (CID 23421700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).