ethane;2-(methylsulfanylmethyl)benzoic acid

C11H16O2S — CID 145108168

IUPACethane;2-(methylsulfanylmethyl)benzoic acid
SMILESCC.CSCc1ccccc1C(=O)O
InChIInChI=1S/C9H10O2S.C2H6/c1-12-6-7-4-2-3-5-8(7)9(10)11;1-2/h2-5H,6H2,1H3,(H,10,11);1-2H3
InChIKeyHQQMQOVMQHOPNU-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.27
Rot. Bonds3

About ethane;2-(methylsulfanylmethyl)benzoic acid

ethane;2-(methylsulfanylmethyl)benzoic acid (PubChem CID 145108168) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is ethane;2-(methylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Nameethane;2-(methylsulfanylmethyl)benzoic acid
PubChem CID145108168
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Nameethane;2-(methylsulfanylmethyl)benzoic acid
SMILESCC.CSCc1ccccc1C(=O)O
InChIInChI=1S/C9H10O2S.C2H6/c1-12-6-7-4-2-3-5-8(7)9(10)11;1-2/h2-5H,6H2,1H3,(H,10,11);1-2H3
InChIKeyHQQMQOVMQHOPNU-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
2-ethylbenzoic acid;tungsten
CID 23518478
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-[(E)-but-2-enyl]benzoic acid
CID 11217549
2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 54911360
2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
3-(methylsulfanylmethyl)-1-benzofuran-4-carboxylic acid
CID 117170514
2-(2-oxobutyl)benzoic acid
CID 12758327

Frequently Asked Questions

What is the IUPAC name of ethane;2-(methylsulfanylmethyl)benzoic acid?
The IUPAC name of ethane;2-(methylsulfanylmethyl)benzoic acid (CID 145108168) is ethane;2-(methylsulfanylmethyl)benzoic acid.
What is the SMILES notation for ethane;2-(methylsulfanylmethyl)benzoic acid?
The canonical SMILES for ethane;2-(methylsulfanylmethyl)benzoic acid is CC.CSCc1ccccc1C(=O)O.
What is the InChIKey of ethane;2-(methylsulfanylmethyl)benzoic acid?
The InChIKey is HQQMQOVMQHOPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S.C2H6/c1-12-6-7-4-2-3-5-8(7)9(10)11;1-2/h2-5H,6H2,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;2-(methylsulfanylmethyl)benzoic acid?
ethane;2-(methylsulfanylmethyl)benzoic acid has a molecular weight of 212.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(methylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 145108168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).