sulfanyl phenylmethanesulfinate

C7H8O2S2 — CID 141352778

IUPACsulfanyl phenylmethanesulfinate
SMILESO=S(Cc1ccccc1)OS
InChIInChI=1S/C7H8O2S2/c8-11(9-10)6-7-4-2-1-3-5-7/h1-5,10H,6H2
InChIKeyACLZBSUTFPBIBY-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.71
Rot. Bonds3

About sulfanyl phenylmethanesulfinate

sulfanyl phenylmethanesulfinate (PubChem CID 141352778) has the molecular formula C7H8O2S2 and a molecular weight of 188.27 g/mol. Its IUPAC name is sulfanyl phenylmethanesulfinate.

Molecular Properties

Compound Namesulfanyl phenylmethanesulfinate
PubChem CID141352778
Molecular FormulaC7H8O2S2
Molecular Weight188.27 g/mol
Exact Mass188.00
IUPAC Namesulfanyl phenylmethanesulfinate
SMILESO=S(Cc1ccccc1)OS
InChIInChI=1S/C7H8O2S2/c8-11(9-10)6-7-4-2-1-3-5-7/h1-5,10H,6H2
InChIKeyACLZBSUTFPBIBY-UHFFFAOYSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sulfanyl phenylmethanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl phenylmethanesulfinate
CID 57132104
sodium;hydride;phenylmethanesulfinate
CID 174980336
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene
CID 139841360
[2-(1,3-diphenylpropan-2-ylsulfonyl)-3-phenylpropyl]benzene
CID 175219227
4-[(R)-phenylmethoxysulfinyl]oxybutoxy (S)-phenylmethanesulfinate
CID 98566885
2-[(R)-benzylsulfinyl]phenol
CID 139142856
2-methylsulfinylethylsulfinylmethylbenzene
CID 139841382
(2S)-1-[(R)-benzylsulfinyl]-3-phenoxypropan-2-ol
CID 27171525
butan-2-ylsulfinylmethylbenzene
CID 13450422
2-benzylsulfinyl-2-hydroxybutanedioic acid
CID 70615566
1-[[(S)-benzylsulfinyl]methyl]-3-methoxybenzene
CID 94792829

Frequently Asked Questions

What is the IUPAC name of sulfanyl phenylmethanesulfinate?
The IUPAC name of sulfanyl phenylmethanesulfinate (CID 141352778) is sulfanyl phenylmethanesulfinate.
What is the SMILES notation for sulfanyl phenylmethanesulfinate?
The canonical SMILES for sulfanyl phenylmethanesulfinate is O=S(Cc1ccccc1)OS.
What is the InChIKey of sulfanyl phenylmethanesulfinate?
The InChIKey is ACLZBSUTFPBIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S2/c8-11(9-10)6-7-4-2-1-3-5-7/h1-5,10H,6H2.
What are the key properties of sulfanyl phenylmethanesulfinate?
sulfanyl phenylmethanesulfinate has a molecular weight of 188.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl phenylmethanesulfinate is sourced from PubChem (CID 141352778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).