4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline

C21H25NO4S — CID 70658549

IUPAC4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline
SMILESC=C(COc1ccc(N)cc1)CSc1ccc(OCC2OC(C)O2)c(C)c1
InChIInChI=1S/C21H25NO4S/c1-14(11-23-18-6-4-17(22)5-7-18)13-27-19-8-9-20(15(2)10-19)24-12-21-25-16(3)26-21/h4-10,16,21H,1,11-13,22H2,2-3H3
InChIKeyNRHFZTDDGVMMCJ-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.40
Rot. Bonds9

About 4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline

4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline (PubChem CID 70658549) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline.

Molecular Properties

Compound Name4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline
PubChem CID70658549
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline
SMILESC=C(COc1ccc(N)cc1)CSc1ccc(OCC2OC(C)O2)c(C)c1
InChIInChI=1S/C21H25NO4S/c1-14(11-23-18-6-4-17(22)5-7-18)13-27-19-8-9-20(15(2)10-19)24-12-21-25-16(3)26-21/h4-10,16,21H,1,11-13,22H2,2-3H3
InChIKeyNRHFZTDDGVMMCJ-UHFFFAOYSA-N
XLogP4.40
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline?
The IUPAC name of 4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline (CID 70658549) is 4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline.
What is the SMILES notation for 4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline?
The canonical SMILES for 4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline is C=C(COc1ccc(N)cc1)CSc1ccc(OCC2OC(C)O2)c(C)c1.
What is the InChIKey of 4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline?
The InChIKey is NRHFZTDDGVMMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-14(11-23-18-6-4-17(22)5-7-18)13-27-19-8-9-20(15(2)10-19)24-12-21-25-16(3)26-21/h4-10,16,21H,1,11-13,22H2,2-3H3.
What are the key properties of 4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline?
4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline has a molecular weight of 387.50 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanylmethyl]prop-2-enoxy]aniline is sourced from PubChem (CID 70658549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).