3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione

C12H18S3 — CID 59755463

IUPAC3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione
SMILESCCCCCCCCc1c(S)c(=S)c1=S
InChIInChI=1S/C12H18S3/c1-2-3-4-5-6-7-8-9-10(13)12(15)11(9)14/h13H,2-8H2,1H3
InChIKeyWSLWIZHNZUUPIL-UHFFFAOYSA-N
MW258.48 g/mol
LogP5.21
Rot. Bonds7

About 3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione

3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione (PubChem CID 59755463) has the molecular formula C12H18S3 and a molecular weight of 258.48 g/mol. Its IUPAC name is 3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione
PubChem CID59755463
Molecular FormulaC12H18S3
Molecular Weight258.48 g/mol
Exact Mass258.06
IUPAC Name3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione
SMILESCCCCCCCCc1c(S)c(=S)c1=S
InChIInChI=1S/C12H18S3/c1-2-3-4-5-6-7-8-9-10(13)12(15)11(9)14/h13H,2-8H2,1H3
InChIKeyWSLWIZHNZUUPIL-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7,8,9,10,11-Octahydrocyclodeca[c]dithiole-3-thione
CID 44389416
13-Bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene
CID 620275
3-Decyl-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 59755446
3-Butyl-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 59755453
2-Dodecyl-3-sulfanylcycloprop-2-ene-1-thione
CID 59755461
4-Dodecyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione
CID 59755465
4-Octyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione
CID 59755471
4-Decyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione
CID 59755475
3-Propyl-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 59755480
3-Dodecyl-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 59755481
4-Propyl-5-sulfanylcyclopent-4-ene-1,2,3-trithione
CID 59755482
2-Decyl-3-sulfanylcycloprop-2-ene-1-thione
CID 59755488

Frequently Asked Questions

What is the IUPAC name of 3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione (CID 59755463) is 3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione is CCCCCCCCc1c(S)c(=S)c1=S.
What is the InChIKey of 3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione?
The InChIKey is WSLWIZHNZUUPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S3/c1-2-3-4-5-6-7-8-9-10(13)12(15)11(9)14/h13H,2-8H2,1H3.
What are the key properties of 3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione?
3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione has a molecular weight of 258.48 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-4-sulfanylcyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 59755463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).