6-phenylsulfanylcyclohexa-2,4-dien-1-imine

C12H11NS — CID 162397617

IUPAC6-phenylsulfanylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=CC1Sc1ccccc1
InChIInChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,12-13H/b13-11+
InChIKeySKTLFIGXAZHGAY-ACCUITESSA-N
MW201.29 g/mol
LogP3.29
Rot. Bonds2

About 6-phenylsulfanylcyclohexa-2,4-dien-1-imine

6-phenylsulfanylcyclohexa-2,4-dien-1-imine (PubChem CID 162397617) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 6-phenylsulfanylcyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name6-phenylsulfanylcyclohexa-2,4-dien-1-imine
PubChem CID162397617
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name6-phenylsulfanylcyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=CC1Sc1ccccc1
InChIInChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,12-13H/b13-11+
InChIKeySKTLFIGXAZHGAY-ACCUITESSA-N
XLogP3.29
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.29
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

2-Phenylsulfanylethanimidamide
CID 2746029
1-(Benzenesulfonyl)butan-2-imine
CID 12439956
Phenyl ethanimidothioate
CID 110191439
2-(Benzenesulfonyl)cyclohexa-2,5-diene-1,4-diimine
CID 152186008
Phenyl 3-fluoro-3-imino-2-phenylsulfanylpropanimidothioate
CID 123729627
(NE)-N-(2-phenylsulfanylcyclohexylidene)hydroxylamine
CID 12301364
6-Methyl-4-phenylsulfanyl-2,3,4,5-tetrahydropyridine
CID 12791711
(Z)-N,1-bis(phenylsulfanyl)propan-2-imine
CID 134935774
(NE)-N-[(2S)-2-phenylsulfanylcyclohexylidene]hydroxylamine
CID 134964751
(NE)-N-[2-(4-fluorophenyl)sulfanylcyclohexylidene]hydroxylamine
CID 53483602
(NE)-N-[(2R)-2-(4-fluorophenyl)sulfanylcyclohexylidene]hydroxylamine
CID 177439222
(NE)-N-[(2S)-2-(4-fluorophenyl)sulfanylcyclohexylidene]hydroxylamine
CID 177451819

Frequently Asked Questions

What is the IUPAC name of 6-phenylsulfanylcyclohexa-2,4-dien-1-imine?
The IUPAC name of 6-phenylsulfanylcyclohexa-2,4-dien-1-imine (CID 162397617) is 6-phenylsulfanylcyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 6-phenylsulfanylcyclohexa-2,4-dien-1-imine?
The canonical SMILES for 6-phenylsulfanylcyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC=CC1Sc1ccccc1.
What is the InChIKey of 6-phenylsulfanylcyclohexa-2,4-dien-1-imine?
The InChIKey is SKTLFIGXAZHGAY-ACCUITESSA-N. The full InChI is InChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,12-13H/b13-11+.
What are the key properties of 6-phenylsulfanylcyclohexa-2,4-dien-1-imine?
6-phenylsulfanylcyclohexa-2,4-dien-1-imine has a molecular weight of 201.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylsulfanylcyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 162397617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).