4-butylsulfanylbenzenesulfinic acid

C10H14O2S2 — CID 23466528

IUPAC4-butylsulfanylbenzenesulfinic acid
SMILESCCCCSc1ccc(S(=O)O)cc1
InChIInChI=1S/C10H14O2S2/c1-2-3-8-13-9-4-6-10(7-5-9)14(11)12/h4-7H,2-3,8H2,1H3,(H,11,12)
InChIKeyAQSQENFZULGPJU-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.16
Rot. Bonds5

About 4-butylsulfanylbenzenesulfinic acid

4-butylsulfanylbenzenesulfinic acid (PubChem CID 23466528) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 4-butylsulfanylbenzenesulfinic acid.

Molecular Properties

Compound Name4-butylsulfanylbenzenesulfinic acid
PubChem CID23466528
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC Name4-butylsulfanylbenzenesulfinic acid
SMILESCCCCSc1ccc(S(=O)O)cc1
InChIInChI=1S/C10H14O2S2/c1-2-3-8-13-9-4-6-10(7-5-9)14(11)12/h4-7H,2-3,8H2,1H3,(H,11,12)
InChIKeyAQSQENFZULGPJU-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butylsulfanylbenzenesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanylbenzenesulfinic acid?
The IUPAC name of 4-butylsulfanylbenzenesulfinic acid (CID 23466528) is 4-butylsulfanylbenzenesulfinic acid.
What is the SMILES notation for 4-butylsulfanylbenzenesulfinic acid?
The canonical SMILES for 4-butylsulfanylbenzenesulfinic acid is CCCCSc1ccc(S(=O)O)cc1.
What is the InChIKey of 4-butylsulfanylbenzenesulfinic acid?
The InChIKey is AQSQENFZULGPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S2/c1-2-3-8-13-9-4-6-10(7-5-9)14(11)12/h4-7H,2-3,8H2,1H3,(H,11,12).
What are the key properties of 4-butylsulfanylbenzenesulfinic acid?
4-butylsulfanylbenzenesulfinic acid has a molecular weight of 230.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanylbenzenesulfinic acid is sourced from PubChem (CID 23466528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).