methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate

C11H18S2 — CID 641988

IUPACmethyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate
SMILESCSC(=S)[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C11H18S2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h6,9H,5,7H2,1-4H3/t9-/m0/s1
InChIKeyUZTZJCUISNOTFY-VIFPVBQESA-N
MW214.40 g/mol
LogP4.06
Rot. Bonds1

About methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate

methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate (PubChem CID 641988) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate.

Molecular Properties

Compound Namemethyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate
PubChem CID641988
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Namemethyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate
SMILESCSC(=S)[C@@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C11H18S2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h6,9H,5,7H2,1-4H3/t9-/m0/s1
InChIKeyUZTZJCUISNOTFY-VIFPVBQESA-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'}

Analyze methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate?
The IUPAC name of methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate (CID 641988) is methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate.
What is the SMILES notation for methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate?
The canonical SMILES for methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate is CSC(=S)[C@@H]1C(C)=CCCC1(C)C.
What is the InChIKey of methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate?
The InChIKey is UZTZJCUISNOTFY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18S2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h6,9H,5,7H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate?
methyl (1S)-2,6,6-trimethylcyclohex-2-ene-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 (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate is sourced from PubChem (CID 641988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).