2-(thiiran-2-ylmethyl)benzoic acid

C10H10O2S — CID 142661852

IUPAC2-(thiiran-2-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CC1CS1
InChIInChI=1S/C10H10O2S/c11-10(12)9-4-2-1-3-7(9)5-8-6-13-8/h1-4,8H,5-6H2,(H,11,12)
InChIKeyDXWMLMJEIDRVSY-UHFFFAOYSA-N
MW194.26 g/mol
LogP2.04
Rot. Bonds3

About 2-(thiiran-2-ylmethyl)benzoic acid

2-(thiiran-2-ylmethyl)benzoic acid (PubChem CID 142661852) has the molecular formula C10H10O2S and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-(thiiran-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(thiiran-2-ylmethyl)benzoic acid
PubChem CID142661852
Molecular FormulaC10H10O2S
Molecular Weight194.26 g/mol
Exact Mass194.04
IUPAC Name2-(thiiran-2-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CC1CS1
InChIInChI=1S/C10H10O2S/c11-10(12)9-4-2-1-3-7(9)5-8-6-13-8/h1-4,8H,5-6H2,(H,11,12)
InChIKeyDXWMLMJEIDRVSY-UHFFFAOYSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
2-(thiolan-3-ylmethyl)benzoic acid
CID 105479602
2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid
CID 146599542
2-ethylbenzoic acid;tungsten
CID 23518478
2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid
CID 70483576
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
dichloropalladium;phthalic acid
CID 174947627
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252
2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
CID 115923875
2-[(4-hydroxy-1-propylpiperidin-3-yl)methyl]benzoic acid
CID 110539552
2-prop-2-enylbenzoic acid
CID 2752991
2-(2-amino-2-methylpropyl)benzoic acid
CID 175240257

Frequently Asked Questions

What is the IUPAC name of 2-(thiiran-2-ylmethyl)benzoic acid?
The IUPAC name of 2-(thiiran-2-ylmethyl)benzoic acid (CID 142661852) is 2-(thiiran-2-ylmethyl)benzoic acid.
What is the SMILES notation for 2-(thiiran-2-ylmethyl)benzoic acid?
The canonical SMILES for 2-(thiiran-2-ylmethyl)benzoic acid is O=C(O)c1ccccc1CC1CS1.
What is the InChIKey of 2-(thiiran-2-ylmethyl)benzoic acid?
The InChIKey is DXWMLMJEIDRVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c11-10(12)9-4-2-1-3-7(9)5-8-6-13-8/h1-4,8H,5-6H2,(H,11,12).
What are the key properties of 2-(thiiran-2-ylmethyl)benzoic acid?
2-(thiiran-2-ylmethyl)benzoic acid has a molecular weight of 194.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiiran-2-ylmethyl)benzoic acid is sourced from PubChem (CID 142661852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).