2,6-bis(sulfanyl)benzaldehyde

C7H6OS2 — CID 151971479

IUPAC2,6-bis(sulfanyl)benzaldehyde
SMILESO=Cc1c(S)cccc1S
InChIInChI=1S/C7H6OS2/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H
InChIKeyUATHDFOVUVVXRO-UHFFFAOYSA-N
MW170.26 g/mol
LogP2.08
Rot. Bonds1

About 2,6-bis(sulfanyl)benzaldehyde

2,6-bis(sulfanyl)benzaldehyde (PubChem CID 151971479) has the molecular formula C7H6OS2 and a molecular weight of 170.26 g/mol. Its IUPAC name is 2,6-bis(sulfanyl)benzaldehyde.

Molecular Properties

Compound Name2,6-bis(sulfanyl)benzaldehyde
PubChem CID151971479
Molecular FormulaC7H6OS2
Molecular Weight170.26 g/mol
Exact Mass169.99
IUPAC Name2,6-bis(sulfanyl)benzaldehyde
SMILESO=Cc1c(S)cccc1S
InChIInChI=1S/C7H6OS2/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H
InChIKeyUATHDFOVUVVXRO-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-7-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130854629
2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130821354
2,6-dimethylbenzaldehyde
CID 159545887
3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130901437
2,6-dihydroxybenzaldehyde;formaldehyde
CID 158378810
bicyclo[3.1.0]hexa-1(6),2,4-triene-6-carbaldehyde;sulfur dioxide
CID 175118344
2-[2,6-bis(sulfanyl)phenoxy]benzene-1,3-dithiol
CID 151344707
2-nitro-3-sulfanylbenzaldehyde
CID 89138757
2,6-dinitrosobenzaldehyde
CID 89105952
2,6-dichlorobenzaldehyde;ethane
CID 90823593
anthracene-9,10-dicarbaldehyde;dihydrochloride
CID 19762841
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130884370

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(sulfanyl)benzaldehyde?
The IUPAC name of 2,6-bis(sulfanyl)benzaldehyde (CID 151971479) is 2,6-bis(sulfanyl)benzaldehyde.
What is the SMILES notation for 2,6-bis(sulfanyl)benzaldehyde?
The canonical SMILES for 2,6-bis(sulfanyl)benzaldehyde is O=Cc1c(S)cccc1S.
What is the InChIKey of 2,6-bis(sulfanyl)benzaldehyde?
The InChIKey is UATHDFOVUVVXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6OS2/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H.
What are the key properties of 2,6-bis(sulfanyl)benzaldehyde?
2,6-bis(sulfanyl)benzaldehyde has a molecular weight of 170.26 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(sulfanyl)benzaldehyde is sourced from PubChem (CID 151971479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).