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

C18H22NS- — CID 135037418

IUPACN-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine
SMILESCC(C)(C)[C@@H](CSc1ccc[cH-]1)/N=C/c1ccccc1
InChIInChI=1S/C18H22NS/c1-18(2,3)17(14-20-16-11-7-8-12-16)19-13-15-9-5-4-6-10-15/h4-13,17H,14H2,1-3H3/q-1/b19-13+/t17-/m1/s1
InChIKeyRLBUYEIWAJXDPQ-HNMKQIAWSA-N
MW284.45 g/mol
LogP5.03
Rot. Bonds5

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

N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine (PubChem CID 135037418) has the molecular formula C18H22NS- and a molecular weight of 284.45 g/mol. Its IUPAC name is N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine
PubChem CID135037418
Molecular FormulaC18H22NS-
Molecular Weight284.45 g/mol
Exact Mass284.15
IUPAC NameN-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine
SMILESCC(C)(C)[C@@H](CSc1ccc[cH-]1)/N=C/c1ccccc1
InChIInChI=1S/C18H22NS/c1-18(2,3)17(14-20-16-11-7-8-12-16)19-13-15-9-5-4-6-10-15/h4-13,17H,14H2,1-3H3/q-1/b19-13+/t17-/m1/s1
InChIKeyRLBUYEIWAJXDPQ-HNMKQIAWSA-N
XLogP5.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.45
LogP ≤ 55.03
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'}

Analyze N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine with MolForge

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Related Compounds

2,3-Dihydro-1,4-benzothiazepine
CID 68638158
1-[4-[ditert-butyl(fluoro)-lambda4-sulfanyl]phenyl]-N-ethylmethanimine
CID 168188601
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-methylbutan-2-yl]-1-phenylmethanimine
CID 134867449
4,5-Dimethyl-2-phenyl-4,5-dihydro-1,3-thiazole
CID 263621
Thiazole, 4-ethyl-4,5-dihydro-2-phenyl-, (R)-
CID 11084689
1-phenyl-N-(2-phenylsulfanylethyl)methanimine
CID 10633865

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine?
The IUPAC name of N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine (CID 135037418) is N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine.
What is the SMILES notation for N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine?
The canonical SMILES for N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine is CC(C)(C)[C@@H](CSc1ccc[cH-]1)/N=C/c1ccccc1.
What is the InChIKey of N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine?
The InChIKey is RLBUYEIWAJXDPQ-HNMKQIAWSA-N. The full InChI is InChI=1S/C18H22NS/c1-18(2,3)17(14-20-16-11-7-8-12-16)19-13-15-9-5-4-6-10-15/h4-13,17H,14H2,1-3H3/q-1/b19-13+/t17-/m1/s1.
What are the key properties of N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine?
N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3,3-dimethylbutan-2-yl]-1-phenylmethanimine has a molecular weight of 284.45 g/mol, XLogP of 5.03, 5 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-3,3-dimethylbutan-2-yl]-1-phenylmethanimine is sourced from PubChem (CID 135037418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).