N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine

C17H20NS- — CID 134867449

IUPACN-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine
SMILESCC(C)[C@@H](CSc1ccc[cH-]1)/N=C/c1ccccc1
InChIInChI=1S/C17H20NS/c1-14(2)17(13-19-16-10-6-7-11-16)18-12-15-8-4-3-5-9-15/h3-12,14,17H,13H2,1-2H3/q-1/b18-12+/t17-/m1/s1
InChIKeyFDVHPFIKMXVQGP-YPOUMIDOSA-N
MW270.42 g/mol
LogP4.64
Rot. Bonds6

About N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine

N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine (PubChem CID 134867449) has the molecular formula C17H20NS- and a molecular weight of 270.42 g/mol. Its IUPAC name is N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine
PubChem CID134867449
Molecular FormulaC17H20NS-
Molecular Weight270.42 g/mol
Exact Mass270.13
IUPAC NameN-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine
SMILESCC(C)[C@@H](CSc1ccc[cH-]1)/N=C/c1ccccc1
InChIInChI=1S/C17H20NS/c1-14(2)17(13-19-16-10-6-7-11-16)18-12-15-8-4-3-5-9-15/h3-12,14,17H,13H2,1-2H3/q-1/b18-12+/t17-/m1/s1
InChIKeyFDVHPFIKMXVQGP-YPOUMIDOSA-N
XLogP4.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis((2-methylthio)phenylmethylene)-1,2-ethanediamine
CID 67984997
2,3-Dihydro-1,4-benzothiazepine
CID 68638158
1-[4-[ditert-butyl(fluoro)-lambda4-sulfanyl]phenyl]-N-ethylmethanimine
CID 168188601
N-butan-2-yl-2-phenyl-2-phenylsulfanylethenimine
CID 10107776
N-ethyl-1-(4-methylsulfanylphenyl)methanimine
CID 11217583
4-Ethyl-2-phenyl-4,5-dihydro-1,3-thiazole
CID 21607168
N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1-phenylmethanimine
CID 101940442
N-[2-(t-butylsulfanyl)phenylmethylidene]-2-(phenylsulfanyl)ethanamine
CID 129771043
N-[2-(t-butylsulfanyl)phenylmethylidene]-2-(phenylsulfanyl)cyclohexan-1-amine
CID 129771084
N-[(1S)-2-cyclopenta-1,3-dien-1-ylsulfanyl-1-phenylethyl]-1-phenylmethanimine
CID 134867271
N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine
CID 135037418
(E)-N-methyl-2-phenyl-3-thiophen-2-ylprop-2-en-1-imine
CID 135083692

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine?
The IUPAC name of N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine (CID 134867449) is N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine.
What is the SMILES notation for N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine?
The canonical SMILES for N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine is CC(C)[C@@H](CSc1ccc[cH-]1)/N=C/c1ccccc1.
What is the InChIKey of N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine?
The InChIKey is FDVHPFIKMXVQGP-YPOUMIDOSA-N. The full InChI is InChI=1S/C17H20NS/c1-14(2)17(13-19-16-10-6-7-11-16)18-12-15-8-4-3-5-9-15/h3-12,14,17H,13H2,1-2H3/q-1/b18-12+/t17-/m1/s1.
What are the key properties of N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine?
N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine has a molecular weight of 270.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine is sourced from PubChem (CID 134867449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).