1-hydroxysulfanyl-3-methylsulfanylbenzene

C7H8OS2 — CID 142318506

IUPAC1-hydroxysulfanyl-3-methylsulfanylbenzene
SMILESCSc1cccc(SO)c1
InChIInChI=1S/C7H8OS2/c1-9-6-3-2-4-7(5-6)10-8/h2-5,8H,1H3
InChIKeyGALCIVFOQUJOEB-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.97
Rot. Bonds2

About 1-hydroxysulfanyl-3-methylsulfanylbenzene

1-hydroxysulfanyl-3-methylsulfanylbenzene (PubChem CID 142318506) has the molecular formula C7H8OS2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-hydroxysulfanyl-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-hydroxysulfanyl-3-methylsulfanylbenzene
PubChem CID142318506
Molecular FormulaC7H8OS2
Molecular Weight172.27 g/mol
Exact Mass172.00
IUPAC Name1-hydroxysulfanyl-3-methylsulfanylbenzene
SMILESCSc1cccc(SO)c1
InChIInChI=1S/C7H8OS2/c1-9-6-3-2-4-7(5-6)10-8/h2-5,8H,1H3
InChIKeyGALCIVFOQUJOEB-UHFFFAOYSA-N
XLogP2.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(hydroxysulfanyl)benzene
CID 102321523
bis(3-methylsulfanylphenol);zirconium
CID 174409712
1-bromo-3-methylsulfanylbenzene
CID 2735627
1-bromo-3-hydroxysulfanylbenzene
CID 142318531
1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene
CID 177473442
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
1-ethyl-3-methylsulfanylbenzene
CID 14944133
1-methylsulfanyl-2-(3-methylsulfanylphenyl)benzene
CID 71281372
3-(3-methylsulfanylphenyl)prop-2-enamide
CID 169481437
2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
CID 164892104
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
1,2,3,4,5-pentafluoro-6-(3-methylsulfanylphenyl)benzene
CID 118846725

Frequently Asked Questions

What is the IUPAC name of 1-hydroxysulfanyl-3-methylsulfanylbenzene?
The IUPAC name of 1-hydroxysulfanyl-3-methylsulfanylbenzene (CID 142318506) is 1-hydroxysulfanyl-3-methylsulfanylbenzene.
What is the SMILES notation for 1-hydroxysulfanyl-3-methylsulfanylbenzene?
The canonical SMILES for 1-hydroxysulfanyl-3-methylsulfanylbenzene is CSc1cccc(SO)c1.
What is the InChIKey of 1-hydroxysulfanyl-3-methylsulfanylbenzene?
The InChIKey is GALCIVFOQUJOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS2/c1-9-6-3-2-4-7(5-6)10-8/h2-5,8H,1H3.
What are the key properties of 1-hydroxysulfanyl-3-methylsulfanylbenzene?
1-hydroxysulfanyl-3-methylsulfanylbenzene has a molecular weight of 172.27 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxysulfanyl-3-methylsulfanylbenzene is sourced from PubChem (CID 142318506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).