3-methyl-1-methylidenethiolane

C6H12S — CID 12867292

IUPAC3-methyl-1-methylidenethiolane
SMILESC=S1CCC(C)C1
InChIInChI=1S/C6H12S/c1-6-3-4-7(2)5-6/h6H,2-5H2,1H3
InChIKeyKVZLDZNQLWLWKQ-UHFFFAOYSA-N
MW116.23 g/mol
LogP1.73
Rot. Bonds

About 3-methyl-1-methylidenethiolane

3-methyl-1-methylidenethiolane (PubChem CID 12867292) has the molecular formula C6H12S and a molecular weight of 116.23 g/mol. Its IUPAC name is 3-methyl-1-methylidenethiolane.

Molecular Properties

Compound Name3-methyl-1-methylidenethiolane
PubChem CID12867292
Molecular FormulaC6H12S
Molecular Weight116.23 g/mol
Exact Mass116.07
IUPAC Name3-methyl-1-methylidenethiolane
SMILESC=S1CCC(C)C1
InChIInChI=1S/C6H12S/c1-6-3-4-7(2)5-6/h6H,2-5H2,1H3
InChIKeyKVZLDZNQLWLWKQ-UHFFFAOYSA-N
XLogP1.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-methyl-1-methylidenethiolane?
The IUPAC name of 3-methyl-1-methylidenethiolane (CID 12867292) is 3-methyl-1-methylidenethiolane.
What is the SMILES notation for 3-methyl-1-methylidenethiolane?
The canonical SMILES for 3-methyl-1-methylidenethiolane is C=S1CCC(C)C1.
What is the InChIKey of 3-methyl-1-methylidenethiolane?
The InChIKey is KVZLDZNQLWLWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S/c1-6-3-4-7(2)5-6/h6H,2-5H2,1H3.
What are the key properties of 3-methyl-1-methylidenethiolane?
3-methyl-1-methylidenethiolane has a molecular weight of 116.23 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylidenethiolane is sourced from PubChem (CID 12867292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).