2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine

C8H14N2S — CID 67895909

IUPAC2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine
SMILESCSC1(N)C=CC=C(N)C1C
InChIInChI=1S/C8H14N2S/c1-6-7(9)4-3-5-8(6,10)11-2/h3-6H,9-10H2,1-2H3
InChIKeyDSKAAWVSHLULCF-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.05
Rot. Bonds1

About 2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine

2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine (PubChem CID 67895909) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine
PubChem CID67895909
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine
SMILESCSC1(N)C=CC=C(N)C1C
InChIInChI=1S/C8H14N2S/c1-6-7(9)4-3-5-8(6,10)11-2/h3-6H,9-10H2,1-2H3
InChIKeyDSKAAWVSHLULCF-UHFFFAOYSA-N
XLogP1.05
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine (CID 67895909) is 2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine is CSC1(N)C=CC=C(N)C1C.
What is the InChIKey of 2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine?
The InChIKey is DSKAAWVSHLULCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-6-7(9)4-3-5-8(6,10)11-2/h3-6H,9-10H2,1-2H3.
What are the key properties of 2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine?
2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine has a molecular weight of 170.28 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfanylcyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 67895909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).