1,3-bis(hydroxysulfanyl)benzene

C6H6O2S2 — CID 102321523

IUPAC1,3-bis(hydroxysulfanyl)benzene
SMILESOSc1cccc(SO)c1
InChIInChI=1S/C6H6O2S2/c7-9-5-2-1-3-6(4-5)10-8/h1-4,7-8H
InChIKeyPTWDEKUVTYYBHV-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.82
Rot. Bonds2

About 1,3-bis(hydroxysulfanyl)benzene

1,3-bis(hydroxysulfanyl)benzene (PubChem CID 102321523) has the molecular formula C6H6O2S2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 1,3-bis(hydroxysulfanyl)benzene.

Molecular Properties

Compound Name1,3-bis(hydroxysulfanyl)benzene
PubChem CID102321523
Molecular FormulaC6H6O2S2
Molecular Weight174.25 g/mol
Exact Mass173.98
IUPAC Name1,3-bis(hydroxysulfanyl)benzene
SMILESOSc1cccc(SO)c1
InChIInChI=1S/C6H6O2S2/c7-9-5-2-1-3-6(4-5)10-8/h1-4,7-8H
InChIKeyPTWDEKUVTYYBHV-UHFFFAOYSA-N
XLogP2.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hydroxysulfanyl)benzene?
The IUPAC name of 1,3-bis(hydroxysulfanyl)benzene (CID 102321523) is 1,3-bis(hydroxysulfanyl)benzene.
What is the SMILES notation for 1,3-bis(hydroxysulfanyl)benzene?
The canonical SMILES for 1,3-bis(hydroxysulfanyl)benzene is OSc1cccc(SO)c1.
What is the InChIKey of 1,3-bis(hydroxysulfanyl)benzene?
The InChIKey is PTWDEKUVTYYBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S2/c7-9-5-2-1-3-6(4-5)10-8/h1-4,7-8H.
What are the key properties of 1,3-bis(hydroxysulfanyl)benzene?
1,3-bis(hydroxysulfanyl)benzene has a molecular weight of 174.25 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hydroxysulfanyl)benzene is sourced from PubChem (CID 102321523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).