N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine

C9H15NS — CID 166777730

IUPACN-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine
SMILESCNC1=CCC(CSC)C=C1
InChIInChI=1S/C9H15NS/c1-10-9-5-3-8(4-6-9)7-11-2/h3,5-6,8,10H,4,7H2,1-2H3
InChIKeyAMEFAEMFBYMXHZ-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.03
Rot. Bonds3

About N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine

N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine (PubChem CID 166777730) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine
PubChem CID166777730
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC NameN-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine
SMILESCNC1=CCC(CSC)C=C1
InChIInChI=1S/C9H15NS/c1-10-9-5-3-8(4-6-9)7-11-2/h3,5-6,8,10H,4,7H2,1-2H3
InChIKeyAMEFAEMFBYMXHZ-UHFFFAOYSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine (CID 166777730) is N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine is CNC1=CCC(CSC)C=C1.
What is the InChIKey of N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is AMEFAEMFBYMXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-10-9-5-3-8(4-6-9)7-11-2/h3,5-6,8,10H,4,7H2,1-2H3.
What are the key properties of N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine?
N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 169.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylsulfanylmethyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 166777730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).