3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine

C12H18S3 — CID 145020682

IUPAC3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine
SMILESCCCCCCC1CSc2cscc2S1
InChIInChI=1S/C12H18S3/c1-2-3-4-5-6-10-7-14-11-8-13-9-12(11)15-10/h8-10H,2-7H2,1H3
InChIKeyGAEZBQBLYZZGSB-UHFFFAOYSA-N
MW258.48 g/mol
LogP5.28
Rot. Bonds5

About 3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine

3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine (PubChem CID 145020682) has the molecular formula C12H18S3 and a molecular weight of 258.48 g/mol. Its IUPAC name is 3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine.

Molecular Properties

Compound Name3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine
PubChem CID145020682
Molecular FormulaC12H18S3
Molecular Weight258.48 g/mol
Exact Mass258.06
IUPAC Name3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine
SMILESCCCCCCC1CSc2cscc2S1
InChIInChI=1S/C12H18S3/c1-2-3-4-5-6-10-7-14-11-8-13-9-12(11)15-10/h8-10H,2-7H2,1H3
InChIKeyGAEZBQBLYZZGSB-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 10662322
4-pentyl-1,3-dithiolane
CID 174302072
2-nonylthietane
CID 21487379
5-bromo-3-hexyl-2,3-dihydrothiophene
CID 123501371
2-nonyl-2,3-dihydrothiophene
CID 90878988
2-butyl-7-methyl-3,4-dihydro-2H-thiochromen-6-ol
CID 139973351
6-heptylthian-2-one
CID 6431114
3,4-didecylthiophene
CID 21200004
3-dodecyldithiolane
CID 89268246
3-undecylthiirane-2-thione
CID 174998073
CID 163603993
CID 163603993
2-chloro-4-octyl-4,5-dihydro-1,3-thiazole
CID 175989039

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The IUPAC name of 3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine (CID 145020682) is 3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine.
What is the SMILES notation for 3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The canonical SMILES for 3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine is CCCCCCC1CSc2cscc2S1.
What is the InChIKey of 3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The InChIKey is GAEZBQBLYZZGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S3/c1-2-3-4-5-6-10-7-14-11-8-13-9-12(11)15-10/h8-10H,2-7H2,1H3.
What are the key properties of 3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine?
3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine has a molecular weight of 258.48 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiine is sourced from PubChem (CID 145020682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).