1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene

C16H12S3 — CID 100936208

IUPAC1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene
SMILESC1=CC2C(c3cccs3)=S=C(c3cccs3)C2C=C1
InChIInChI=1S/C16H12S3/c1-2-6-12-11(5-1)15(13-7-3-9-17-13)19-16(12)14-8-4-10-18-14/h1-12H
InChIKeyJNLIIYUMJBOVKZ-UHFFFAOYSA-N
MW300.47 g/mol
LogP4.66
Rot. Bonds2

About 1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene

1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene (PubChem CID 100936208) has the molecular formula C16H12S3 and a molecular weight of 300.47 g/mol. Its IUPAC name is 1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene.

Molecular Properties

Compound Name1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene
PubChem CID100936208
Molecular FormulaC16H12S3
Molecular Weight300.47 g/mol
Exact Mass300.01
IUPAC Name1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene
SMILESC1=CC2C(c3cccs3)=S=C(c3cccs3)C2C=C1
InChIInChI=1S/C16H12S3/c1-2-6-12-11(5-1)15(13-7-3-9-17-13)19-16(12)14-8-4-10-18-14/h1-12H
InChIKeyJNLIIYUMJBOVKZ-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

thiophene;2-thiophen-2-ylthiophene
CID 158809122
2H-silole;2-thiophen-2-ylthiophene
CID 174687836
4,5-dithiophen-2-yl-1,3-dithiol-2-one
CID 15811354
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
2-(3,5-dibromophenyl)thiophene
CID 19006176
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
3,6-dithiophen-2-yldithiine
CID 86180239
2-(4-thiophen-2-ylnaphthalen-1-yl)thiophene
CID 824513
2-(3-methylcyclopenta-1,4-dien-1-yl)thiophene
CID 87139426
4-thiophen-2-yl-8aH-phthalazin-1-one
CID 78203934
(3aR,6aR)-2,5-dithiophen-2-yl-3a,6a-dihydro-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 100816758
4-thiophen-2-yl-1,3-dithiole-2-thione
CID 12650086

Frequently Asked Questions

What is the IUPAC name of 1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene?
The IUPAC name of 1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene (CID 100936208) is 1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene.
What is the SMILES notation for 1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene?
The canonical SMILES for 1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene is C1=CC2C(c3cccs3)=S=C(c3cccs3)C2C=C1.
What is the InChIKey of 1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene?
The InChIKey is JNLIIYUMJBOVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12S3/c1-2-6-12-11(5-1)15(13-7-3-9-17-13)19-16(12)14-8-4-10-18-14/h1-12H.
What are the key properties of 1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene?
1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene has a molecular weight of 300.47 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiophen-2-yl-3a,7a-dihydro-2-benzothiophene is sourced from PubChem (CID 100936208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).