5-amino-3,4-dihydrothiochromen-2-one

C9H9NOS — CID 154160776

IUPAC5-amino-3,4-dihydrothiochromen-2-one
SMILESNc1cccc2c1CCC(=O)S2
InChIInChI=1S/C9H9NOS/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-3H,4-5,10H2
InChIKeyCFSZFUHSXIWKIN-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.83
Rot. Bonds

About 5-amino-3,4-dihydrothiochromen-2-one

5-amino-3,4-dihydrothiochromen-2-one (PubChem CID 154160776) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 5-amino-3,4-dihydrothiochromen-2-one.

Molecular Properties

Compound Name5-amino-3,4-dihydrothiochromen-2-one
PubChem CID154160776
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name5-amino-3,4-dihydrothiochromen-2-one
SMILESNc1cccc2c1CCC(=O)S2
InChIInChI=1S/C9H9NOS/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-3H,4-5,10H2
InChIKeyCFSZFUHSXIWKIN-UHFFFAOYSA-N
XLogP1.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-amino-2-methyl-3,4-dihydroisoquinolin-1-one
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8-amino-5-methyl-1,2,3,4-tetrahydrothioxanthen-9-one
CID 163941307
1,2-dihydroacenaphthylen-3-amine;hydrobromide
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4-amino-2-iodo-3H-isoindol-1-one
CID 134313534
8-amino-2,4-dihydro-1H-isoquinolin-3-one
CID 124925857
5-hydroxy-3,4-dihydro-1,4-benzothiazin-2-one
CID 115094769
5-amino-2,3-dihydro-1H-quinolin-4-one
CID 130045561
2,3-dihydro-1H-indene-1,4-diamine
CID 55293440
(2E)-4-methyl-2-(4-methyl-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
CID 90472929
1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-5-amine
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Frequently Asked Questions

What is the IUPAC name of 5-amino-3,4-dihydrothiochromen-2-one?
The IUPAC name of 5-amino-3,4-dihydrothiochromen-2-one (CID 154160776) is 5-amino-3,4-dihydrothiochromen-2-one.
What is the SMILES notation for 5-amino-3,4-dihydrothiochromen-2-one?
The canonical SMILES for 5-amino-3,4-dihydrothiochromen-2-one is Nc1cccc2c1CCC(=O)S2.
What is the InChIKey of 5-amino-3,4-dihydrothiochromen-2-one?
The InChIKey is CFSZFUHSXIWKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-3H,4-5,10H2.
What are the key properties of 5-amino-3,4-dihydrothiochromen-2-one?
5-amino-3,4-dihydrothiochromen-2-one has a molecular weight of 179.24 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,4-dihydrothiochromen-2-one is sourced from PubChem (CID 154160776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).