N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline

C19H24NO3PS — CID 7059873

IUPACN-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline
SMILESCCOc1ccc([C@H](Nc2ccccc2)P2(=S)O[C@@H](C)[C@@H](C)O2)cc1
InChIInChI=1S/C19H24NO3PS/c1-4-21-18-12-10-16(11-13-18)19(20-17-8-6-5-7-9-17)24(25)22-14(2)15(3)23-24/h5-15,19-20H,4H2,1-3H3/t14-,15+,19-,24?/m1/s1
InChIKeyWHYPWZPAWWSGPZ-AGQWTDFKSA-N
MW377.45 g/mol
LogP5.33
Rot. Bonds6

About N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline

N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline (PubChem CID 7059873) has the molecular formula C19H24NO3PS and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline
PubChem CID7059873
Molecular FormulaC19H24NO3PS
Molecular Weight377.45 g/mol
Exact Mass377.12
IUPAC NameN-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline
SMILESCCOc1ccc([C@H](Nc2ccccc2)P2(=S)O[C@@H](C)[C@@H](C)O2)cc1
InChIInChI=1S/C19H24NO3PS/c1-4-21-18-12-10-16(11-13-18)19(20-17-8-6-5-7-9-17)24(25)22-14(2)15(3)23-24/h5-15,19-20H,4H2,1-3H3/t14-,15+,19-,24?/m1/s1
InChIKeyWHYPWZPAWWSGPZ-AGQWTDFKSA-N
XLogP5.33
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline?
The IUPAC name of N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline (CID 7059873) is N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline.
What is the SMILES notation for N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline?
The canonical SMILES for N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline is CCOc1ccc([C@H](Nc2ccccc2)P2(=S)O[C@@H](C)[C@@H](C)O2)cc1.
What is the InChIKey of N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline?
The InChIKey is WHYPWZPAWWSGPZ-AGQWTDFKSA-N. The full InChI is InChI=1S/C19H24NO3PS/c1-4-21-18-12-10-16(11-13-18)19(20-17-8-6-5-7-9-17)24(25)22-14(2)15(3)23-24/h5-15,19-20H,4H2,1-3H3/t14-,15+,19-,24?/m1/s1.
What are the key properties of N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline?
N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline has a molecular weight of 377.45 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]-(4-ethoxyphenyl)methyl]aniline is sourced from PubChem (CID 7059873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).