(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide

C17H27NO2S — CID 135077221

IUPAC(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[C@@H](O)C/C(=N\[S@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-16(2,3)15(19)12-14(13-10-8-7-9-11-13)18-21(20)17(4,5)6/h7-11,15,19H,12H2,1-6H3/b18-14+/t15-,21+/m0/s1
InChIKeyBXLREDAINGIAQB-OMTVFEBXSA-N
MW309.47 g/mol
LogP3.73
Rot. Bonds4

About (NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide (PubChem CID 135077221) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is (NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide
PubChem CID135077221
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[C@@H](O)C/C(=N\[S@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-16(2,3)15(19)12-14(13-10-8-7-9-11-13)18-21(20)17(4,5)6/h7-11,15,19H,12H2,1-6H3/b18-14+/t15-,21+/m0/s1
InChIKeyBXLREDAINGIAQB-OMTVFEBXSA-N
XLogP3.73
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
(R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 129382914
ethyl (3R,5Z)-5-[(S)-tert-butylsulfinyl]imino-5-phenyl-3-(trifluoromethyl)pentanoate
CID 140925016
(S)-N-(2,2-dimethyl-1-phenylpropylidene)-2-methylpropane-2-sulfinamide
CID 123778184
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
(NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate
CID 139091459
N-[(1R,3S)-3-hydroxy-1,3-diphenylpropyl]-2-methylpropane-2-sulfinamide
CID 53487467
(NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide
CID 90183192
benzoic acid;2,2-dimethylheptane-3,5-diol
CID 66896604
(S)-N-[1-(4-fluoro-3-methoxyphenyl)-2-phenylethylidene]-2-methylpropane-2-sulfinamide
CID 163473663
(NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide
CID 166441535
N-(3-hydroxy-4,4-dimethylpentyl)benzamide
CID 90523327

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide (CID 135077221) is (NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)[C@@H](O)C/C(=N\[S@](=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of (NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is BXLREDAINGIAQB-OMTVFEBXSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-16(2,3)15(19)12-14(13-10-8-7-9-11-13)18-21(20)17(4,5)6/h7-11,15,19H,12H2,1-6H3/b18-14+/t15-,21+/m0/s1.
What are the key properties of (NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 309.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135077221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).