[3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid

C10H9NO2S2 — CID 174709475

IUPAC[3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1cccc(-c2cncs2)c1
InChIInChI=1S/C10H9NO2S2/c12-15(13)6-8-2-1-3-9(4-8)10-5-11-7-14-10/h1-5,7H,6H2,(H,12,13)
InChIKeyMEUDBJIWBJGWDD-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.53
Rot. Bonds3

About [3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid

[3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid (PubChem CID 174709475) has the molecular formula C10H9NO2S2 and a molecular weight of 239.32 g/mol. Its IUPAC name is [3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid
PubChem CID174709475
Molecular FormulaC10H9NO2S2
Molecular Weight239.32 g/mol
Exact Mass239.01
IUPAC Name[3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid
SMILESO=S(O)Cc1cccc(-c2cncs2)c1
InChIInChI=1S/C10H9NO2S2/c12-15(13)6-8-2-1-3-9(4-8)10-5-11-7-14-10/h1-5,7H,6H2,(H,12,13)
InChIKeyMEUDBJIWBJGWDD-UHFFFAOYSA-N
XLogP2.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-phenylphenyl)methanesulfinic acid
CID 174376482
ethane;5-phenyl-1,3-thiazole
CID 143177201
5-[3-[(E)-2-[3-(chloromethyl)phenyl]ethenyl]phenyl]-1,3-thiazole
CID 19744638
5-(3,4-dichlorophenyl)-1,3-thiazole
CID 76539858
(3-aminophenyl)methanesulfinic acid
CID 19043009
2-[[diphenyl-[3-(1,3-thiazol-5-yl)phenyl]methyl]amino]acetic acid
CID 69483817
[3-(3-amino-5-phenyl-1,2,4-triazin-6-yl)phenyl]methanesulfinic acid
CID 174665322
[3-(2-bromoethyl)phenyl]methanesulfinic acid
CID 174526773
2-[(R)-(3-thiophen-2-ylphenyl)methylsulfinyl]acetamide
CID 129411314
[3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid
CID 174767314
[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid
CID 174903712
(5-chloro-3-pyridinyl)methanesulfinic acid
CID 174635125

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid?
The IUPAC name of [3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid (CID 174709475) is [3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid is O=S(O)Cc1cccc(-c2cncs2)c1.
What is the InChIKey of [3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid?
The InChIKey is MEUDBJIWBJGWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S2/c12-15(13)6-8-2-1-3-9(4-8)10-5-11-7-14-10/h1-5,7H,6H2,(H,12,13).
What are the key properties of [3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid?
[3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid has a molecular weight of 239.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174709475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).