5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine

C11H17NS — CID 123580161

IUPAC5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine
SMILES[H]/N=C1\C=CCC(S(=C)(=C)CC)=CC1
InChIInChI=1S/C11H17NS/c1-4-13(2,3)11-7-5-6-10(12)8-9-11/h5-6,9,12H,2-4,7-8H2,1H3/b12-10+
InChIKeyVYJGNSSFWMIHJD-ZRDIBKRKSA-N
MW195.33 g/mol
LogP2.93
Rot. Bonds2

About 5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine

5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine (PubChem CID 123580161) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine.

Molecular Properties

Compound Name5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine
PubChem CID123580161
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine
SMILES[H]/N=C1\C=CCC(S(=C)(=C)CC)=CC1
InChIInChI=1S/C11H17NS/c1-4-13(2,3)11-7-5-6-10(12)8-9-11/h5-6,9,12H,2-4,7-8H2,1H3/b12-10+
InChIKeyVYJGNSSFWMIHJD-ZRDIBKRKSA-N
XLogP2.93
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-ethylsulfanylhexa-3,5-dien-2-imine
CID 91374063
2-methylidene-4,5-dihydro-3H-thionin-8-imine
CID 163425983
4-Butylsulfanylcyclohexa-3,5-diene-1,2-diimine
CID 145566062

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine?
The IUPAC name of 5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine (CID 123580161) is 5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine.
What is the SMILES notation for 5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine?
The canonical SMILES for 5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine is [H]/N=C1\C=CCC(S(=C)(=C)CC)=CC1.
What is the InChIKey of 5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine?
The InChIKey is VYJGNSSFWMIHJD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H17NS/c1-4-13(2,3)11-7-5-6-10(12)8-9-11/h5-6,9,12H,2-4,7-8H2,1H3/b12-10+.
What are the key properties of 5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine?
5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine has a molecular weight of 195.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(dimethylidene)-λ6-sulfanyl]cyclohepta-2,5-dien-1-imine is sourced from PubChem (CID 123580161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).