3,5-bis(3-decoxyphenyl)dithiol-1-ium

C35H51O2S2+ — CID 71333140

IUPAC3,5-bis(3-decoxyphenyl)dithiol-1-ium
SMILESCCCCCCCCCCOc1cccc(-c2cc(-c3cccc(OCCCCCCCCCC)c3)[s+]s2)c1
InChIInChI=1S/C35H51O2S2/c1-3-5-7-9-11-13-15-17-25-36-32-23-19-21-30(27-32)34-29-35(39-38-34)31-22-20-24-33(28-31)37-26-18-16-14-12-10-8-6-4-2/h19-24,27-29H,3-18,25-26H2,1-2H3/q+1
InChIKeyMTENPQDBPWJKDZ-UHFFFAOYSA-N
MW567.93 g/mol
LogP12.46
Rot. Bonds22

About 3,5-bis(3-decoxyphenyl)dithiol-1-ium

3,5-bis(3-decoxyphenyl)dithiol-1-ium (PubChem CID 71333140) has the molecular formula C35H51O2S2+ and a molecular weight of 567.93 g/mol. Its IUPAC name is 3,5-bis(3-decoxyphenyl)dithiol-1-ium.

Molecular Properties

Compound Name3,5-bis(3-decoxyphenyl)dithiol-1-ium
PubChem CID71333140
Molecular FormulaC35H51O2S2+
Molecular Weight567.93 g/mol
Exact Mass567.33
IUPAC Name3,5-bis(3-decoxyphenyl)dithiol-1-ium
SMILESCCCCCCCCCCOc1cccc(-c2cc(-c3cccc(OCCCCCCCCCC)c3)[s+]s2)c1
InChIInChI=1S/C35H51O2S2/c1-3-5-7-9-11-13-15-17-25-36-32-23-19-21-30(27-32)34-29-35(39-38-34)31-22-20-24-33(28-31)37-26-18-16-14-12-10-8-6-4-2/h19-24,27-29H,3-18,25-26H2,1-2H3/q+1
InChIKeyMTENPQDBPWJKDZ-UHFFFAOYSA-N
XLogP12.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.93
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 12686834
4-(3-octadecoxyphenyl)phenol
CID 91091323
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium
CID 156692937
3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene
CID 132513797
5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine
CID 142727421
2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 101113264
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
3-dodecoxyphenol
CID 15719132
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-decoxyphenyl)dithiol-1-ium?
The IUPAC name of 3,5-bis(3-decoxyphenyl)dithiol-1-ium (CID 71333140) is 3,5-bis(3-decoxyphenyl)dithiol-1-ium.
What is the SMILES notation for 3,5-bis(3-decoxyphenyl)dithiol-1-ium?
The canonical SMILES for 3,5-bis(3-decoxyphenyl)dithiol-1-ium is CCCCCCCCCCOc1cccc(-c2cc(-c3cccc(OCCCCCCCCCC)c3)[s+]s2)c1.
What is the InChIKey of 3,5-bis(3-decoxyphenyl)dithiol-1-ium?
The InChIKey is MTENPQDBPWJKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51O2S2/c1-3-5-7-9-11-13-15-17-25-36-32-23-19-21-30(27-32)34-29-35(39-38-34)31-22-20-24-33(28-31)37-26-18-16-14-12-10-8-6-4-2/h19-24,27-29H,3-18,25-26H2,1-2H3/q+1.
What are the key properties of 3,5-bis(3-decoxyphenyl)dithiol-1-ium?
3,5-bis(3-decoxyphenyl)dithiol-1-ium has a molecular weight of 567.93 g/mol, XLogP of 12.46, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-decoxyphenyl)dithiol-1-ium is sourced from PubChem (CID 71333140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).