5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione

C11H6S5 — CID 11358458

IUPAC5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
SMILESS=c1sc2c(s1)SC(c1ccccc1)=CS2
InChIInChI=1S/C11H6S5/c12-11-15-9-10(16-11)14-8(6-13-9)7-4-2-1-3-5-7/h1-6H
InChIKeyKLNWZLPNMUHEKE-UHFFFAOYSA-N
MW298.50 g/mol
LogP5.74
Rot. Bonds1

About 5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione

5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione (PubChem CID 11358458) has the molecular formula C11H6S5 and a molecular weight of 298.50 g/mol. Its IUPAC name is 5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione.

Molecular Properties

Compound Name5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
PubChem CID11358458
Molecular FormulaC11H6S5
Molecular Weight298.50 g/mol
Exact Mass297.91
IUPAC Name5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione
SMILESS=c1sc2c(s1)SC(c1ccccc1)=CS2
InChIInChI=1S/C11H6S5/c12-11-15-9-10(16-11)14-8(6-13-9)7-4-2-1-3-5-7/h1-6H
InChIKeyKLNWZLPNMUHEKE-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine
CID 58816776
2,7,19,24-tetraphenyl-10,12,14,16,27,29,31,33-octathia-35,36,37,38-tetrazanonacyclo[23.9.1.13,6.18,18.120,23.09,17.011,15.026,34.028,32]octatriaconta-1(35),2,4,6,8(37),9(17),11(15),18,20,22,24,26(34),28(32)-tridecaene-13,30-dithione
CID 101342316
3-(4-methylphenyl)-1,4-benzodithiine
CID 11459536
8,10-diphenyl-3-sulfanylidene-9-thia-2,4-diazaspiro[5.5]undeca-7,10-diene-1,5-dione
CID 10894172
1,3-diethyl-5-(4-phenyl-1,3-dithiol-2-ylidene)-1,3-diazinane-2,4,6-trione
CID 89129866
1,1'-biphenyl;molecular hydrogen
CID 173033571
dilithium;2-sulfanylidene-[1,3]dithiolo[4,5-b][1,4]dithiine-5,6-dithiolate
CID 134986881
benzene;tris(1,1'-biphenyl)
CID 162155747
4-benzhydrylidene-2,6-diphenylthiopyran
CID 13110816
1,1'-biphenyl;sulfanylidenephosphanium
CID 161040824
4,6,10,12-tetraphenyl-2,5,8,11-tetrathiatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 177405834
2,4,6-triphenyl-4H-thiopyran
CID 629780

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The IUPAC name of 5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione (CID 11358458) is 5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione.
What is the SMILES notation for 5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The canonical SMILES for 5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione is S=c1sc2c(s1)SC(c1ccccc1)=CS2.
What is the InChIKey of 5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
The InChIKey is KLNWZLPNMUHEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6S5/c12-11-15-9-10(16-11)14-8(6-13-9)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione?
5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione has a molecular weight of 298.50 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-[1,3]dithiolo[4,5-b][1,4]dithiine-2-thione is sourced from PubChem (CID 11358458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).