6-phenylthiane-2-thione

C11H12S2 — CID 100945824

IUPAC6-phenylthiane-2-thione
SMILESS=C1CCCC(c2ccccc2)S1
InChIInChI=1S/C11H12S2/c12-11-8-4-7-10(13-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKeyGCCLLKIOFRZSRN-UHFFFAOYSA-N
MW208.35 g/mol
LogP3.97
Rot. Bonds1

About 6-phenylthiane-2-thione

6-phenylthiane-2-thione (PubChem CID 100945824) has the molecular formula C11H12S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 6-phenylthiane-2-thione.

Molecular Properties

Compound Name6-phenylthiane-2-thione
PubChem CID100945824
Molecular FormulaC11H12S2
Molecular Weight208.35 g/mol
Exact Mass208.04
IUPAC Name6-phenylthiane-2-thione
SMILESS=C1CCCC(c2ccccc2)S1
InChIInChI=1S/C11H12S2/c12-11-8-4-7-10(13-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKeyGCCLLKIOFRZSRN-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-phenylthiolane-2-thione
CID 11095521
(2S,6S)-2,6-diphenylthiane
CID 7065629
2,6-diphenyl-1,4-dithiane
CID 15501260
(2S,4aR,8aS)-2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene
CID 11864427
2-(4-methylphenyl)-5-phenylthiolane
CID 58161404
(2S)-4-hydroxy-2-phenyl-2,3-dihydrothiopyran-6-thione
CID 136721068
3,5-diphenylthiolan-2-ol
CID 144931057
5-phenylthiolane-2-carboxylic acid
CID 146504602
6,7-diphenyl-1,2,3,4,6,7-hexahydronaphthalene
CID 14691568
(3S,4aR,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isothiochromene
CID 11905188
3-methyl-6-phenyl-2-sulfanylidene-1,3-thiazinan-4-one
CID 14142764
4-(dimethylamino)-2-phenyl-2,3-dihydrothiopyran-6-thione
CID 12661900

Frequently Asked Questions

What is the IUPAC name of 6-phenylthiane-2-thione?
The IUPAC name of 6-phenylthiane-2-thione (CID 100945824) is 6-phenylthiane-2-thione.
What is the SMILES notation for 6-phenylthiane-2-thione?
The canonical SMILES for 6-phenylthiane-2-thione is S=C1CCCC(c2ccccc2)S1.
What is the InChIKey of 6-phenylthiane-2-thione?
The InChIKey is GCCLLKIOFRZSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S2/c12-11-8-4-7-10(13-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2.
What are the key properties of 6-phenylthiane-2-thione?
6-phenylthiane-2-thione has a molecular weight of 208.35 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylthiane-2-thione is sourced from PubChem (CID 100945824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).