N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide

C21H36FNO2SSi — CID 140876997

IUPACN-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)[Si](OCc1c(F)cccc1C=NS(=O)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H36FNO2SSi/c1-15(2)27(16(3)4,17(5)6)25-14-19-18(11-10-12-20(19)22)13-23-26(24)21(7,8)9/h10-13,15-17H,14H2,1-9H3
InChIKeyKALYEDQRHRBHOA-UHFFFAOYSA-N
MW413.68 g/mol
LogP6.40
Rot. Bonds8

About N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide

N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 140876997) has the molecular formula C21H36FNO2SSi and a molecular weight of 413.68 g/mol. Its IUPAC name is N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID140876997
Molecular FormulaC21H36FNO2SSi
Molecular Weight413.68 g/mol
Exact Mass413.22
IUPAC NameN-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)[Si](OCc1c(F)cccc1C=NS(=O)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H36FNO2SSi/c1-15(2)27(16(3)4,17(5)6)25-14-19-18(11-10-12-20(19)22)13-23-26(24)21(7,8)9/h10-13,15-17H,14H2,1-9H3
InChIKeyKALYEDQRHRBHOA-UHFFFAOYSA-N
XLogP6.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.68
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 102282577
(R)-N-[(3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167713018
(NE,R)-N-[(2-bromo-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 168987790
N-[(2,6-difluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 123786002
(S)-N-[(3-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530745
(NE,R)-N-[(2-fluoro-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666415
N-[[3-(difluoromethyl)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 169127067
(NE)-N-[(3-chloro-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 89405877
(S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167713078
N-[(2-ethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 69246123
N-[(3-bromo-2-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337602
(R)-N-[(2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 131864709

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 140876997) is N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)[Si](OCc1c(F)cccc1C=NS(=O)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is KALYEDQRHRBHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FNO2SSi/c1-15(2)27(16(3)4,17(5)6)25-14-19-18(11-10-12-20(19)22)13-23-26(24)21(7,8)9/h10-13,15-17H,14H2,1-9H3.
What are the key properties of N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?
N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 413.68 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 140876997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).