4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine

C9H16N2S2 — CID 67882607

IUPAC4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine
SMILESCSC1=C(N)C=CC(C)C1(N)SC
InChIInChI=1S/C9H16N2S2/c1-6-4-5-7(10)8(12-2)9(6,11)13-3/h4-6H,10-11H2,1-3H3
InChIKeySQCPFPROLBMFMG-UHFFFAOYSA-N
MW216.38 g/mol
LogP1.74
Rot. Bonds2

About 4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine

4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine (PubChem CID 67882607) has the molecular formula C9H16N2S2 and a molecular weight of 216.38 g/mol. Its IUPAC name is 4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine
PubChem CID67882607
Molecular FormulaC9H16N2S2
Molecular Weight216.38 g/mol
Exact Mass216.08
IUPAC Name4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine
SMILESCSC1=C(N)C=CC(C)C1(N)SC
InChIInChI=1S/C9H16N2S2/c1-6-4-5-7(10)8(12-2)9(6,11)13-3/h4-6H,10-11H2,1-3H3
InChIKeySQCPFPROLBMFMG-UHFFFAOYSA-N
XLogP1.74
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine?
The IUPAC name of 4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine (CID 67882607) is 4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine.
What is the SMILES notation for 4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine?
The canonical SMILES for 4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine is CSC1=C(N)C=CC(C)C1(N)SC.
What is the InChIKey of 4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine?
The InChIKey is SQCPFPROLBMFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S2/c1-6-4-5-7(10)8(12-2)9(6,11)13-3/h4-6H,10-11H2,1-3H3.
What are the key properties of 4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine?
4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine has a molecular weight of 216.38 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3-bis(methylsulfanyl)cyclohexa-1,5-diene-1,3-diamine is sourced from PubChem (CID 67882607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).