2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol

C12H10OS4 — CID 151344707

IUPAC2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol
SMILESSc1cccc(S)c1Oc1c(S)cccc1S
InChIInChI=1S/C12H10OS4/c14-7-3-1-4-8(15)11(7)13-12-9(16)5-2-6-10(12)17/h1-6,14-17H
InChIKeyOLFDOWFMUFABSV-UHFFFAOYSA-N
MW298.48 g/mol
LogP4.63
Rot. Bonds2

About 2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol

2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol (PubChem CID 151344707) has the molecular formula C12H10OS4 and a molecular weight of 298.48 g/mol. Its IUPAC name is 2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol.

Molecular Properties

Compound Name2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol
PubChem CID151344707
Molecular FormulaC12H10OS4
Molecular Weight298.48 g/mol
Exact Mass297.96
IUPAC Name2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol
SMILESSc1cccc(S)c1Oc1c(S)cccc1S
InChIInChI=1S/C12H10OS4/c14-7-3-1-4-8(15)11(7)13-12-9(16)5-2-6-10(12)17/h1-6,14-17H
InChIKeyOLFDOWFMUFABSV-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 67215110
CID 67215110
2,6-bis(sulfanyl)benzaldehyde
CID 151971479
bis(benzene-1,2-dithiol);nickel
CID 173096207
7-methylchrysene-1-thiol
CID 143948531
pentacene-1-thiol
CID 86230358
3-iodo-2-(trifluoromethoxy)benzenethiol
CID 170998267
3-bromo-2-ethoxybenzenethiol
CID 91874337
3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol
CID 170998814
(2-methyl-6-sulfanylphenyl) acetate
CID 174649835
3-aminonaphthalene-1,5-dithiol
CID 89162273
7-aminonaphthalene-1-thiol
CID 4713131
2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol
CID 57213762

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol?
The IUPAC name of 2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol (CID 151344707) is 2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol.
What is the SMILES notation for 2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol?
The canonical SMILES for 2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol is Sc1cccc(S)c1Oc1c(S)cccc1S.
What is the InChIKey of 2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol?
The InChIKey is OLFDOWFMUFABSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS4/c14-7-3-1-4-8(15)11(7)13-12-9(16)5-2-6-10(12)17/h1-6,14-17H.
What are the key properties of 2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol?
2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol has a molecular weight of 298.48 g/mol, XLogP of 4.63, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol is sourced from PubChem (CID 151344707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).