(3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol

C8H9NOS — CID 55294351

IUPAC(3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol
SMILESN[C@@H]1COc2c(S)cccc21
InChIInChI=1S/C8H9NOS/c9-6-4-10-8-5(6)2-1-3-7(8)11/h1-3,6,11H,4,9H2/t6-/m1/s1
InChIKeyHOWFFSFHWUJMAE-ZCFIWIBFSA-N
MW167.23 g/mol
LogP1.37
Rot. Bonds

About (3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol

(3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol (PubChem CID 55294351) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is (3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol.

Molecular Properties

Compound Name(3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol
PubChem CID55294351
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name(3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol
SMILESN[C@@H]1COc2c(S)cccc21
InChIInChI=1S/C8H9NOS/c9-6-4-10-8-5(6)2-1-3-7(8)11/h1-3,6,11H,4,9H2/t6-/m1/s1
InChIKeyHOWFFSFHWUJMAE-ZCFIWIBFSA-N
XLogP1.37
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol?
The IUPAC name of (3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol (CID 55294351) is (3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol.
What is the SMILES notation for (3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol?
The canonical SMILES for (3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol is N[C@@H]1COc2c(S)cccc21.
What is the InChIKey of (3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol?
The InChIKey is HOWFFSFHWUJMAE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H9NOS/c9-6-4-10-8-5(6)2-1-3-7(8)11/h1-3,6,11H,4,9H2/t6-/m1/s1.
What are the key properties of (3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol?
(3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol has a molecular weight of 167.23 g/mol, XLogP of 1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,3-dihydro-1-benzofuran-7-thiol is sourced from PubChem (CID 55294351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).