cyclopentyl(phenyl)methanethione

C12H14S — CID 91757146

IUPACcyclopentyl(phenyl)methanethione
SMILESS=C(c1ccccc1)C1CCCC1
InChIInChI=1S/C12H14S/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKeyQNSQAOJUOJPPAC-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.59
Rot. Bonds2

About cyclopentyl(phenyl)methanethione

cyclopentyl(phenyl)methanethione (PubChem CID 91757146) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is cyclopentyl(phenyl)methanethione.

Molecular Properties

Compound Namecyclopentyl(phenyl)methanethione
PubChem CID91757146
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Namecyclopentyl(phenyl)methanethione
SMILESS=C(c1ccccc1)C1CCCC1
InChIInChI=1S/C12H14S/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKeyQNSQAOJUOJPPAC-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl(phenyl)methanethione?
The IUPAC name of cyclopentyl(phenyl)methanethione (CID 91757146) is cyclopentyl(phenyl)methanethione.
What is the SMILES notation for cyclopentyl(phenyl)methanethione?
The canonical SMILES for cyclopentyl(phenyl)methanethione is S=C(c1ccccc1)C1CCCC1.
What is the InChIKey of cyclopentyl(phenyl)methanethione?
The InChIKey is QNSQAOJUOJPPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2.
What are the key properties of cyclopentyl(phenyl)methanethione?
cyclopentyl(phenyl)methanethione has a molecular weight of 190.31 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl(phenyl)methanethione is sourced from PubChem (CID 91757146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).