(3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol

C9H11NO2S — CID 131081610

IUPAC(3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol
SMILESCSc1ccc(O)c2c1[C@H](N)CO2
InChIInChI=1S/C9H11NO2S/c1-13-7-3-2-6(11)9-8(7)5(10)4-12-9/h2-3,5,11H,4,10H2,1H3/t5-/m1/s1
InChIKeyMHKNRGJCRZYDLL-RXMQYKEDSA-N
MW197.26 g/mol
LogP1.51
Rot. Bonds1

About (3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol

(3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol (PubChem CID 131081610) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is (3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol.

Molecular Properties

Compound Name(3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol
PubChem CID131081610
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name(3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol
SMILESCSc1ccc(O)c2c1[C@H](N)CO2
InChIInChI=1S/C9H11NO2S/c1-13-7-3-2-6(11)9-8(7)5(10)4-12-9/h2-3,5,11H,4,10H2,1H3/t5-/m1/s1
InChIKeyMHKNRGJCRZYDLL-RXMQYKEDSA-N
XLogP1.51
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol?
The IUPAC name of (3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol (CID 131081610) is (3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol.
What is the SMILES notation for (3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol?
The canonical SMILES for (3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol is CSc1ccc(O)c2c1[C@H](N)CO2.
What is the InChIKey of (3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol?
The InChIKey is MHKNRGJCRZYDLL-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-13-7-3-2-6(11)9-8(7)5(10)4-12-9/h2-3,5,11H,4,10H2,1H3/t5-/m1/s1.
What are the key properties of (3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol?
(3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol has a molecular weight of 197.26 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-methylsulfanyl-2,3-dihydro-1-benzofuran-7-ol is sourced from PubChem (CID 131081610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).