6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile

C9H11NS2 — CID 166904306

IUPAC6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CCC(CS)C(S)=C1C#N
InChIInChI=1S/C9H11NS2/c1-6-2-3-7(5-11)9(12)8(6)4-10/h2,7,11-12H,3,5H2,1H3
InChIKeyMTRKFGSBSUXTEW-UHFFFAOYSA-N
MW197.33 g/mol
LogP2.59
Rot. Bonds1

About 6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile

6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 166904306) has the molecular formula C9H11NS2 and a molecular weight of 197.33 g/mol. Its IUPAC name is 6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID166904306
Molecular FormulaC9H11NS2
Molecular Weight197.33 g/mol
Exact Mass197.03
IUPAC Name6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1=CCC(CS)C(S)=C1C#N
InChIInChI=1S/C9H11NS2/c1-6-2-3-7(5-11)9(12)8(6)4-10/h2,7,11-12H,3,5H2,1H3
InChIKeyMTRKFGSBSUXTEW-UHFFFAOYSA-N
XLogP2.59
TPSA23.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile (CID 166904306) is 6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile is CC1=CCC(CS)C(S)=C1C#N.
What is the InChIKey of 6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is MTRKFGSBSUXTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS2/c1-6-2-3-7(5-11)9(12)8(6)4-10/h2,7,11-12H,3,5H2,1H3.
What are the key properties of 6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile?
6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 197.33 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-sulfanyl-3-(sulfanylmethyl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 166904306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).