methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate

C11H18S2 — CID 14059094

IUPACmethyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate
SMILESC=C1CCCC(C)(C)C1C(=S)SC
InChIInChI=1S/C11H18S2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h9H,1,5-7H2,2-4H3
InChIKeyCMBPFLWBTBJGAA-UHFFFAOYSA-N
MW214.40 g/mol
LogP4.06
Rot. Bonds1

About methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate

methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate (PubChem CID 14059094) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate
PubChem CID14059094
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Namemethyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate
SMILESC=C1CCCC(C)(C)C1C(=S)SC
InChIInChI=1S/C11H18S2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h9H,1,5-7H2,2-4H3
InChIKeyCMBPFLWBTBJGAA-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate?
The IUPAC name of methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate (CID 14059094) is methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate.
What is the SMILES notation for methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate?
The canonical SMILES for methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate is C=C1CCCC(C)(C)C1C(=S)SC.
What is the InChIKey of methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate?
The InChIKey is CMBPFLWBTBJGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h9H,1,5-7H2,2-4H3.
What are the key properties of methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate?
methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate has a molecular weight of 214.40 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carbodithioate is sourced from PubChem (CID 14059094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).