methyl 2-methylsulfanylcyclohexene-1-carbodithioate

C9H14S3 — CID 10798888

IUPACmethyl 2-methylsulfanylcyclohexene-1-carbodithioate
SMILESCSC(=S)C1=C(SC)CCCC1
InChIInChI=1S/C9H14S3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H2,1-2H3
InChIKeyWYXCPDAOVHCFAC-UHFFFAOYSA-N
MW218.41 g/mol
LogP3.87
Rot. Bonds2

About methyl 2-methylsulfanylcyclohexene-1-carbodithioate

methyl 2-methylsulfanylcyclohexene-1-carbodithioate (PubChem CID 10798888) has the molecular formula C9H14S3 and a molecular weight of 218.41 g/mol. Its IUPAC name is methyl 2-methylsulfanylcyclohexene-1-carbodithioate.

Molecular Properties

Compound Namemethyl 2-methylsulfanylcyclohexene-1-carbodithioate
PubChem CID10798888
Molecular FormulaC9H14S3
Molecular Weight218.41 g/mol
Exact Mass218.03
IUPAC Namemethyl 2-methylsulfanylcyclohexene-1-carbodithioate
SMILESCSC(=S)C1=C(SC)CCCC1
InChIInChI=1S/C9H14S3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H2,1-2H3
InChIKeyWYXCPDAOVHCFAC-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanylcyclohexene-1-carbodithioate?
The IUPAC name of methyl 2-methylsulfanylcyclohexene-1-carbodithioate (CID 10798888) is methyl 2-methylsulfanylcyclohexene-1-carbodithioate.
What is the SMILES notation for methyl 2-methylsulfanylcyclohexene-1-carbodithioate?
The canonical SMILES for methyl 2-methylsulfanylcyclohexene-1-carbodithioate is CSC(=S)C1=C(SC)CCCC1.
What is the InChIKey of methyl 2-methylsulfanylcyclohexene-1-carbodithioate?
The InChIKey is WYXCPDAOVHCFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H2,1-2H3.
What are the key properties of methyl 2-methylsulfanylcyclohexene-1-carbodithioate?
methyl 2-methylsulfanylcyclohexene-1-carbodithioate has a molecular weight of 218.41 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanylcyclohexene-1-carbodithioate is sourced from PubChem (CID 10798888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).