4,5-dibutoxybenzene-1,2-dithiol

C14H22O2S2 — CID 177461948

IUPAC4,5-dibutoxybenzene-1,2-dithiol
SMILESCCCCOc1cc(S)c(S)cc1OCCCC
InChIInChI=1S/C14H22O2S2/c1-3-5-7-15-11-9-13(17)14(18)10-12(11)16-8-6-4-2/h9-10,17-18H,3-8H2,1-2H3
InChIKeyWMWPSDGLZDIPFI-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.62
Rot. Bonds8

About 4,5-dibutoxybenzene-1,2-dithiol

4,5-dibutoxybenzene-1,2-dithiol (PubChem CID 177461948) has the molecular formula C14H22O2S2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 4,5-dibutoxybenzene-1,2-dithiol.

Molecular Properties

Compound Name4,5-dibutoxybenzene-1,2-dithiol
PubChem CID177461948
Molecular FormulaC14H22O2S2
Molecular Weight286.46 g/mol
Exact Mass286.11
IUPAC Name4,5-dibutoxybenzene-1,2-dithiol
SMILESCCCCOc1cc(S)c(S)cc1OCCCC
InChIInChI=1S/C14H22O2S2/c1-3-5-7-15-11-9-13(17)14(18)10-12(11)16-8-6-4-2/h9-10,17-18H,3-8H2,1-2H3
InChIKeyWMWPSDGLZDIPFI-UHFFFAOYSA-N
XLogP4.62
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
(E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol
CID 101023199
6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 86222385
4-bromo-1,2-dibutoxybenzene
CID 10870333
12,13,26,27-tetrabutoxytricyclo[22.4.0.010,15]octacosa-1,2,3,4,5,6,7,8,9,11,13,15,16,17,18,19,20,21,22,23,25,27-docosaene
CID 71817287
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
1,3,5-tributoxybenzene
CID 15933337

Frequently Asked Questions

What is the IUPAC name of 4,5-dibutoxybenzene-1,2-dithiol?
The IUPAC name of 4,5-dibutoxybenzene-1,2-dithiol (CID 177461948) is 4,5-dibutoxybenzene-1,2-dithiol.
What is the SMILES notation for 4,5-dibutoxybenzene-1,2-dithiol?
The canonical SMILES for 4,5-dibutoxybenzene-1,2-dithiol is CCCCOc1cc(S)c(S)cc1OCCCC.
What is the InChIKey of 4,5-dibutoxybenzene-1,2-dithiol?
The InChIKey is WMWPSDGLZDIPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S2/c1-3-5-7-15-11-9-13(17)14(18)10-12(11)16-8-6-4-2/h9-10,17-18H,3-8H2,1-2H3.
What are the key properties of 4,5-dibutoxybenzene-1,2-dithiol?
4,5-dibutoxybenzene-1,2-dithiol has a molecular weight of 286.46 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutoxybenzene-1,2-dithiol is sourced from PubChem (CID 177461948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).