(2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

C10H12O2S — CID 26338373

IUPAC(2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESC[C@@H]1[C@@H](C)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H12O2S/c1-7-8(2)13(11,12)10-6-4-3-5-9(7)10/h3-8H,1-2H3/t7-,8-/m1/s1
InChIKeyIAKMJCFNRXTIOM-HTQZYQBOSA-N
MW196.27 g/mol
LogP1.97
Rot. Bonds

About (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide

(2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 26338373) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name(2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID26338373
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name(2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESC[C@@H]1[C@@H](C)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H12O2S/c1-7-8(2)13(11,12)10-6-4-3-5-9(7)10/h3-8H,1-2H3/t7-,8-/m1/s1
InChIKeyIAKMJCFNRXTIOM-HTQZYQBOSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 26338373) is (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is C[C@@H]1[C@@H](C)c2ccccc2S1(=O)=O.
What is the InChIKey of (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is IAKMJCFNRXTIOM-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H12O2S/c1-7-8(2)13(11,12)10-6-4-3-5-9(7)10/h3-8H,1-2H3/t7-,8-/m1/s1.
What are the key properties of (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide?
(2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 196.27 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 26338373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).