3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide

C10H12O3S — CID 142401402

IUPAC3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide
SMILESCc1cc(C)c2c(c1)C(C)OS2(=O)=O
InChIInChI=1S/C10H12O3S/c1-6-4-7(2)10-9(5-6)8(3)13-14(10,11)12/h4-5,8H,1-3H3
InChIKeyLHKODKDBSPHCCQ-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.08
Rot. Bonds

About 3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide

3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide (PubChem CID 142401402) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide.

Molecular Properties

Compound Name3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide
PubChem CID142401402
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide
SMILESCc1cc(C)c2c(c1)C(C)OS2(=O)=O
InChIInChI=1S/C10H12O3S/c1-6-4-7(2)10-9(5-6)8(3)13-14(10,11)12/h4-5,8H,1-3H3
InChIKeyLHKODKDBSPHCCQ-UHFFFAOYSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 64663455
3,4,6,8-tetramethyl-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84629511
CID 158647642
CID 158647642
5,7-dimethyl-1,1-dioxo-N,2-dipropyl-2,3-dihydro-1-benzothiophen-3-amine
CID 83050321
5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 70633008
(2S,3R)-2-methyl-3-(2,4,6-trimethylphenyl)aziridine
CID 59591642
5-hydroxy-2,4,6,8,10-pentamethyl-10H-benzo[b][1]benzoborinine
CID 71198770
4,6-dimethyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 89199697
5,7-dimethyl-2,3,4,4a,9,9a-hexahydro-1H-thioxanthene 10,10-dioxide
CID 71950265
ethane;1,4,6-trimethyl-2,3-dihydro-1H-indene
CID 142400897
2,4,5,7,9a-pentamethyl-1,2,3,4,4a,9-hexahydrothioxanthene 10,10-dioxide
CID 134112683
N-methoxy-2,5,7-trimethyl-2,3-dihydro-1-benzofuran-3-amine
CID 81480896

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide?
The IUPAC name of 3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide (CID 142401402) is 3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide.
What is the SMILES notation for 3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide?
The canonical SMILES for 3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide is Cc1cc(C)c2c(c1)C(C)OS2(=O)=O.
What is the InChIKey of 3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide?
The InChIKey is LHKODKDBSPHCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-6-4-7(2)10-9(5-6)8(3)13-14(10,11)12/h4-5,8H,1-3H3.
What are the key properties of 3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide?
3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide has a molecular weight of 212.27 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-3H-2,1λ6-benzoxathiole 1,1-dioxide is sourced from PubChem (CID 142401402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).