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

C9H14S2 — CID 18710896

IUPAC2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene
SMILESCSC1(SC)C=CC(C)=CC1
InChIInChI=1S/C9H14S2/c1-8-4-6-9(10-2,11-3)7-5-8/h4-6H,7H2,1-3H3
InChIKeySIZYODFWLHZSKQ-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.31
Rot. Bonds2

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

2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene (PubChem CID 18710896) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene
PubChem CID18710896
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Name2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene
SMILESCSC1(SC)C=CC(C)=CC1
InChIInChI=1S/C9H14S2/c1-8-4-6-9(10-2,11-3)7-5-8/h4-6H,7H2,1-3H3
InChIKeySIZYODFWLHZSKQ-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene (CID 18710896) is 2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene is CSC1(SC)C=CC(C)=CC1.
What is the InChIKey of 2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is SIZYODFWLHZSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-8-4-6-9(10-2,11-3)7-5-8/h4-6H,7H2,1-3H3.
What are the key properties of 2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene?
2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 186.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 18710896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).