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N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine

C8H13NS — CID 155627890

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine
SMILESCNC1=CC(SC)CC=C1
InChIInChI=1S/C8H13NS/c1-9-7-4-3-5-8(6-7)10-2/h3-4,6,8-9H,5H2,1-2H3
InChIKeyOBBBVIWJEJRPFU-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.78
Rot. Bonds2

About N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine

N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine (PubChem CID 155627890) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine
PubChem CID155627890
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC NameN-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine
SMILESCNC1=CC(SC)CC=C1
InChIInChI=1S/C8H13NS/c1-9-7-4-3-5-8(6-7)10-2/h3-4,6,8-9H,5H2,1-2H3
InChIKeyOBBBVIWJEJRPFU-UHFFFAOYSA-N
XLogP1.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine (CID 155627890) is N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine is CNC1=CC(SC)CC=C1.
What is the InChIKey of N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine?
The InChIKey is OBBBVIWJEJRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-9-7-4-3-5-8(6-7)10-2/h3-4,6,8-9H,5H2,1-2H3.
What are the key properties of N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine?
N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine has a molecular weight of 155.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 155627890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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