2-methylsulfanylbenzoate

C8H7O2S- — CID 6932478

IUPAC2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)[O-]
InChIInChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1
InChIKeyLWJQGKJCZOGGPJ-UHFFFAOYSA-M
MW167.21 g/mol
LogP0.77
Rot. Bonds2

About 2-methylsulfanylbenzoate

2-methylsulfanylbenzoate (PubChem CID 6932478) has the molecular formula C8H7O2S- and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-methylsulfanylbenzoate
PubChem CID6932478
Molecular FormulaC8H7O2S-
Molecular Weight167.21 g/mol
Exact Mass167.02
IUPAC Name2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)[O-]
InChIInChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1
InChIKeyLWJQGKJCZOGGPJ-UHFFFAOYSA-M
XLogP0.77
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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disilver;phthalate
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trimagnesium;phthalate
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lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
sodium (2-carboxylatophenyl)sulfanyl-ethylmercury
CID 16684434
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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylbenzoate?
The IUPAC name of 2-methylsulfanylbenzoate (CID 6932478) is 2-methylsulfanylbenzoate.
What is the SMILES notation for 2-methylsulfanylbenzoate?
The canonical SMILES for 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)[O-].
What is the InChIKey of 2-methylsulfanylbenzoate?
The InChIKey is LWJQGKJCZOGGPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1.
What are the key properties of 2-methylsulfanylbenzoate?
2-methylsulfanylbenzoate has a molecular weight of 167.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbenzoate is sourced from PubChem (CID 6932478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).