(2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid

C11H12O2S — CID 95001999

IUPAC(2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(C)c2c(c1)S[C@H](C(=O)O)C2
InChIInChI=1S/C11H12O2S/c1-6-3-7(2)8-5-10(11(12)13)14-9(8)4-6/h3-4,10H,5H2,1-2H3,(H,12,13)/t10-/m0/s1
InChIKeyAHSMOSGRCCUVBA-JTQLQIEISA-N
MW208.28 g/mol
LogP2.40
Rot. Bonds1

About (2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid

(2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid (PubChem CID 95001999) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is (2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
PubChem CID95001999
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name(2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid
SMILESCc1cc(C)c2c(c1)S[C@H](C(=O)O)C2
InChIInChI=1S/C11H12O2S/c1-6-3-7(2)8-5-10(11(12)13)14-9(8)4-6/h3-4,10H,5H2,1-2H3,(H,12,13)/t10-/m0/s1
InChIKeyAHSMOSGRCCUVBA-JTQLQIEISA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of (2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid (CID 95001999) is (2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for (2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for (2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid is Cc1cc(C)c2c(c1)S[C@H](C(=O)O)C2.
What is the InChIKey of (2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is AHSMOSGRCCUVBA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12O2S/c1-6-3-7(2)8-5-10(11(12)13)14-9(8)4-6/h3-4,10H,5H2,1-2H3,(H,12,13)/t10-/m0/s1.
What are the key properties of (2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid?
(2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 208.28 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,6-dimethyl-2,3-dihydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 95001999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).