ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine

C11H17NS — CID 178170441

IUPACethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine
SMILESCC.[H]/N=C1\C=C(CSC)C=CC1=C
InChIInChI=1S/C9H11NS.C2H6/c1-7-3-4-8(6-11-2)5-9(7)10;1-2/h3-5,10H,1,6H2,2H3;1-2H3/b10-9+;
InChIKeyDIVLSMXJUXKEDO-RRABGKBLSA-N
MW195.33 g/mol
LogP3.45
Rot. Bonds2

About ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine

ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine (PubChem CID 178170441) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Nameethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine
PubChem CID178170441
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Nameethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine
SMILESCC.[H]/N=C1\C=C(CSC)C=CC1=C
InChIInChI=1S/C9H11NS.C2H6/c1-7-3-4-8(6-11-2)5-9(7)10;1-2/h3-5,10H,1,6H2,2H3;1-2H3/b10-9+;
InChIKeyDIVLSMXJUXKEDO-RRABGKBLSA-N
XLogP3.45
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine?
The IUPAC name of ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine (CID 178170441) is ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine?
The canonical SMILES for ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine is CC.[H]/N=C1\C=C(CSC)C=CC1=C.
What is the InChIKey of ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine?
The InChIKey is DIVLSMXJUXKEDO-RRABGKBLSA-N. The full InChI is InChI=1S/C9H11NS.C2H6/c1-7-3-4-8(6-11-2)5-9(7)10;1-2/h3-5,10H,1,6H2,2H3;1-2H3/b10-9+;.
What are the key properties of ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine?
ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine has a molecular weight of 195.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methylidene-3-(methylsulfanylmethyl)cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 178170441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).