4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine

C10H15NS — CID 89153838

IUPAC4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine
SMILESC=CC1=CCC(N)C(C)=C1SC
InChIInChI=1S/C10H15NS/c1-4-8-5-6-9(11)7(2)10(8)12-3/h4-5,9H,1,6,11H2,2-3H3
InChIKeyVGNVYYYRDVVAQW-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.47
Rot. Bonds2

About 4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine

4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine (PubChem CID 89153838) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine
PubChem CID89153838
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine
SMILESC=CC1=CCC(N)C(C)=C1SC
InChIInChI=1S/C10H15NS/c1-4-8-5-6-9(11)7(2)10(8)12-3/h4-5,9H,1,6,11H2,2-3H3
InChIKeyVGNVYYYRDVVAQW-UHFFFAOYSA-N
XLogP2.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine (CID 89153838) is 4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine is C=CC1=CCC(N)C(C)=C1SC.
What is the InChIKey of 4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine?
The InChIKey is VGNVYYYRDVVAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-4-8-5-6-9(11)7(2)10(8)12-3/h4-5,9H,1,6,11H2,2-3H3.
What are the key properties of 4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine?
4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine has a molecular weight of 181.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 89153838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).