2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid

C10H12O2S2 — CID 175163977

IUPAC2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid
SMILESCc1c(C)c(S)c(C(=O)O)c(C)c1S
InChIInChI=1S/C10H12O2S2/c1-4-5(2)9(14)7(10(11)12)6(3)8(4)13/h13-14H,1-3H3,(H,11,12)
InChIKeyZIDXAEZSSINKTR-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.89
Rot. Bonds1

About 2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid

2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid (PubChem CID 175163977) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid.

Molecular Properties

Compound Name2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid
PubChem CID175163977
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC Name2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid
SMILESCc1c(C)c(S)c(C(=O)O)c(C)c1S
InChIInChI=1S/C10H12O2S2/c1-4-5(2)9(14)7(10(11)12)6(3)8(4)13/h13-14H,1-3H3,(H,11,12)
InChIKeyZIDXAEZSSINKTR-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid?
The IUPAC name of 2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid (CID 175163977) is 2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid.
What is the SMILES notation for 2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid?
The canonical SMILES for 2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid is Cc1c(C)c(S)c(C(=O)O)c(C)c1S.
What is the InChIKey of 2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid?
The InChIKey is ZIDXAEZSSINKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S2/c1-4-5(2)9(14)7(10(11)12)6(3)8(4)13/h13-14H,1-3H3,(H,11,12).
What are the key properties of 2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid?
2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid has a molecular weight of 228.34 g/mol, XLogP of 2.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-3,6-bis(sulfanyl)benzoic acid is sourced from PubChem (CID 175163977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).