2-benzylsulfanyl-6-ethylbenzoic acid

C16H16O2S — CID 174351010

IUPAC2-benzylsulfanyl-6-ethylbenzoic acid
SMILESCCc1cccc(SCc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H16O2S/c1-2-13-9-6-10-14(15(13)16(17)18)19-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyXDBBZVVTKDDYQN-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.24
Rot. Bonds5

About 2-benzylsulfanyl-6-ethylbenzoic acid

2-benzylsulfanyl-6-ethylbenzoic acid (PubChem CID 174351010) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-ethylbenzoic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-6-ethylbenzoic acid
PubChem CID174351010
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name2-benzylsulfanyl-6-ethylbenzoic acid
SMILESCCc1cccc(SCc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H16O2S/c1-2-13-9-6-10-14(15(13)16(17)18)19-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyXDBBZVVTKDDYQN-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-ethylbenzoic acid?
The IUPAC name of 2-benzylsulfanyl-6-ethylbenzoic acid (CID 174351010) is 2-benzylsulfanyl-6-ethylbenzoic acid.
What is the SMILES notation for 2-benzylsulfanyl-6-ethylbenzoic acid?
The canonical SMILES for 2-benzylsulfanyl-6-ethylbenzoic acid is CCc1cccc(SCc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-benzylsulfanyl-6-ethylbenzoic acid?
The InChIKey is XDBBZVVTKDDYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-2-13-9-6-10-14(15(13)16(17)18)19-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,18).
What are the key properties of 2-benzylsulfanyl-6-ethylbenzoic acid?
2-benzylsulfanyl-6-ethylbenzoic acid has a molecular weight of 272.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-ethylbenzoic acid is sourced from PubChem (CID 174351010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).