3,3-dimethyl-5-propan-2-ylthiophene-2-thione

C9H14S2 — CID 15438218

IUPAC3,3-dimethyl-5-propan-2-ylthiophene-2-thione
SMILESCC(C)C1=CC(C)(C)C(=S)S1
InChIInChI=1S/C9H14S2/c1-6(2)7-5-9(3,4)8(10)11-7/h5-6H,1-4H3
InChIKeyDWOZEDWCZMAZDE-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.63
Rot. Bonds1

About 3,3-dimethyl-5-propan-2-ylthiophene-2-thione

3,3-dimethyl-5-propan-2-ylthiophene-2-thione (PubChem CID 15438218) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 3,3-dimethyl-5-propan-2-ylthiophene-2-thione.

Molecular Properties

Compound Name3,3-dimethyl-5-propan-2-ylthiophene-2-thione
PubChem CID15438218
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Name3,3-dimethyl-5-propan-2-ylthiophene-2-thione
SMILESCC(C)C1=CC(C)(C)C(=S)S1
InChIInChI=1S/C9H14S2/c1-6(2)7-5-9(3,4)8(10)11-7/h5-6H,1-4H3
InChIKeyDWOZEDWCZMAZDE-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,3-dimethyl-5-propan-2-ylthiophene-2-thione?
The IUPAC name of 3,3-dimethyl-5-propan-2-ylthiophene-2-thione (CID 15438218) is 3,3-dimethyl-5-propan-2-ylthiophene-2-thione.
What is the SMILES notation for 3,3-dimethyl-5-propan-2-ylthiophene-2-thione?
The canonical SMILES for 3,3-dimethyl-5-propan-2-ylthiophene-2-thione is CC(C)C1=CC(C)(C)C(=S)S1.
What is the InChIKey of 3,3-dimethyl-5-propan-2-ylthiophene-2-thione?
The InChIKey is DWOZEDWCZMAZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-6(2)7-5-9(3,4)8(10)11-7/h5-6H,1-4H3.
What are the key properties of 3,3-dimethyl-5-propan-2-ylthiophene-2-thione?
3,3-dimethyl-5-propan-2-ylthiophene-2-thione has a molecular weight of 186.34 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-propan-2-ylthiophene-2-thione is sourced from PubChem (CID 15438218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).