2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene

C12H8S — CID 12730591

IUPAC2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
SMILESC1=Cc2cccc3cccc(c23)S1
InChIInChI=1S/C12H8S/c1-3-9-5-2-6-11-12(9)10(4-1)7-8-13-11/h1-8H
InChIKeyFTRCEAGPGNYGKM-UHFFFAOYSA-N
MW184.26 g/mol
LogP3.92
Rot. Bonds

About 2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene

2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene (PubChem CID 12730591) has the molecular formula C12H8S and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene.

Molecular Properties

Compound Name2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
PubChem CID12730591
Molecular FormulaC12H8S
Molecular Weight184.26 g/mol
Exact Mass184.03
IUPAC Name2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene
SMILESC1=Cc2cccc3cccc(c23)S1
InChIInChI=1S/C12H8S/c1-3-9-5-2-6-11-12(9)10(4-1)7-8-13-11/h1-8H
InChIKeyFTRCEAGPGNYGKM-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Naphthalenethiol
CID 68259
1,5-Naphthalenedithiol
CID 21397
2H-Naphtho(1,8-bc)thiophene
CID 120190
9-Anthracenethiol
CID 264192
Naphthalene, 1,5-bis(methylthio)-
CID 24906
Dibenzo(b,e)thiepin, 6,11-dihydro-
CID 136947
Naphthalene, 1-(methylthio)-
CID 66240
Naphthalene, 1,4-bis(methylthio)-
CID 139089
1-(Phenylthio)naphthalene
CID 291319
2-(Phenylsulfanyl)naphthalene
CID 291320
1-Ethylsulfonylnaphthalene
CID 14044442
2-Methylmercaptonaphthalene
CID 139022

Frequently Asked Questions

What is the IUPAC name of 2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The IUPAC name of 2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene (CID 12730591) is 2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene.
What is the SMILES notation for 2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The canonical SMILES for 2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene is C1=Cc2cccc3cccc(c23)S1.
What is the InChIKey of 2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
The InChIKey is FTRCEAGPGNYGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S/c1-3-9-5-2-6-11-12(9)10(4-1)7-8-13-11/h1-8H.
What are the key properties of 2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene?
2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene has a molecular weight of 184.26 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene is sourced from PubChem (CID 12730591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).