3,5-bis(methylsulfanyl)benzoic acid

C9H10O2S2 — CID 21445961

IUPAC3,5-bis(methylsulfanyl)benzoic acid
SMILESCSc1cc(SC)cc(C(=O)O)c1
InChIInChI=1S/C9H10O2S2/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKeyBOSJJCQSPFIZHK-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.83
Rot. Bonds3

About 3,5-bis(methylsulfanyl)benzoic acid

3,5-bis(methylsulfanyl)benzoic acid (PubChem CID 21445961) has the molecular formula C9H10O2S2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3,5-bis(methylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3,5-bis(methylsulfanyl)benzoic acid
PubChem CID21445961
Molecular FormulaC9H10O2S2
Molecular Weight214.31 g/mol
Exact Mass214.01
IUPAC Name3,5-bis(methylsulfanyl)benzoic acid
SMILESCSc1cc(SC)cc(C(=O)O)c1
InChIInChI=1S/C9H10O2S2/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKeyBOSJJCQSPFIZHK-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(methylsulfanyl)benzoic acid?
The IUPAC name of 3,5-bis(methylsulfanyl)benzoic acid (CID 21445961) is 3,5-bis(methylsulfanyl)benzoic acid.
What is the SMILES notation for 3,5-bis(methylsulfanyl)benzoic acid?
The canonical SMILES for 3,5-bis(methylsulfanyl)benzoic acid is CSc1cc(SC)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(methylsulfanyl)benzoic acid?
The InChIKey is BOSJJCQSPFIZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S2/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11).
What are the key properties of 3,5-bis(methylsulfanyl)benzoic acid?
3,5-bis(methylsulfanyl)benzoic acid has a molecular weight of 214.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(methylsulfanyl)benzoic acid is sourced from PubChem (CID 21445961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).