4-propan-2-ylsulfanylbenzenesulfinic acid

C9H12O2S2 — CID 82471686

IUPAC4-propan-2-ylsulfanylbenzenesulfinic acid
SMILESCC(C)Sc1ccc(S(=O)O)cc1
InChIInChI=1S/C9H12O2S2/c1-7(2)12-8-3-5-9(6-4-8)13(10)11/h3-7H,1-2H3,(H,10,11)
InChIKeyVWJVJZRLTZULQJ-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.77
Rot. Bonds3

About 4-propan-2-ylsulfanylbenzenesulfinic acid

4-propan-2-ylsulfanylbenzenesulfinic acid (PubChem CID 82471686) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 4-propan-2-ylsulfanylbenzenesulfinic acid.

Molecular Properties

Compound Name4-propan-2-ylsulfanylbenzenesulfinic acid
PubChem CID82471686
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name4-propan-2-ylsulfanylbenzenesulfinic acid
SMILESCC(C)Sc1ccc(S(=O)O)cc1
InChIInChI=1S/C9H12O2S2/c1-7(2)12-8-3-5-9(6-4-8)13(10)11/h3-7H,1-2H3,(H,10,11)
InChIKeyVWJVJZRLTZULQJ-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-propan-2-ylsulfanylbenzenesulfinic acid with MolForge

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

Launch Full Analysis

Related Compounds

bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
(1S)-1-(4-propan-2-ylsulfanylphenyl)ethanol
CID 78951591
2-(4-propan-2-ylsulfanylanilino)ethanol
CID 96671487
4-butylsulfanylbenzenesulfinic acid
CID 23466528
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656
2-(4-propan-2-ylsulfanylphenyl)propanoate
CID 78422660
2-(4-propan-2-ylsulfanylphenyl)propan-2-ol
CID 84677942
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
4-propan-2-ylsulfanylbenzenesulfonyl fluoride
CID 82475958
methyl-[(4-propan-2-ylsulfanylphenyl)methyl]carbamothioic S-acid
CID 115170158
4-(1-hydroxypropan-2-ylamino)benzenesulfinic acid
CID 174471887

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfanylbenzenesulfinic acid?
The IUPAC name of 4-propan-2-ylsulfanylbenzenesulfinic acid (CID 82471686) is 4-propan-2-ylsulfanylbenzenesulfinic acid.
What is the SMILES notation for 4-propan-2-ylsulfanylbenzenesulfinic acid?
The canonical SMILES for 4-propan-2-ylsulfanylbenzenesulfinic acid is CC(C)Sc1ccc(S(=O)O)cc1.
What is the InChIKey of 4-propan-2-ylsulfanylbenzenesulfinic acid?
The InChIKey is VWJVJZRLTZULQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-7(2)12-8-3-5-9(6-4-8)13(10)11/h3-7H,1-2H3,(H,10,11).
What are the key properties of 4-propan-2-ylsulfanylbenzenesulfinic acid?
4-propan-2-ylsulfanylbenzenesulfinic acid has a molecular weight of 216.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfanylbenzenesulfinic acid is sourced from PubChem (CID 82471686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).