ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one

C12H17NOS — CID 142965501

IUPACethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one
SMILESCC.CNC1C(=O)SCc2ccccc21
InChIInChI=1S/C10H11NOS.C2H6/c1-11-9-8-5-3-2-4-7(8)6-13-10(9)12;1-2/h2-5,9,11H,6H2,1H3;1-2H3
InChIKeyDTCJQMZAIHPUFV-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.75
Rot. Bonds1

About ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one

ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one (PubChem CID 142965501) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one.

Molecular Properties

Compound Nameethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one
PubChem CID142965501
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Nameethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one
SMILESCC.CNC1C(=O)SCc2ccccc21
InChIInChI=1S/C10H11NOS.C2H6/c1-11-9-8-5-3-2-4-7(8)6-13-10(9)12;1-2/h2-5,9,11H,6H2,1H3;1-2H3
InChIKeyDTCJQMZAIHPUFV-UHFFFAOYSA-N
XLogP2.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-1,4-dihydroisothiochromene-4-carbaldehyde
CID 91468533
2,2-dimethyl-5-(methylamino)-3-propan-2-yl-1,5-dihydro-3-benzazepin-4-one
CID 23554904
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
CID 7112992
1,4-dihydroisothiochromen-3-one;ethane
CID 90777677
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid
CID 826748
bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate
CID 21153532
3-ethyl-2,2-dimethyl-5-(methylamino)-1,5-dihydro-3-benzazepin-4-one
CID 23554892
11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
CID 165013159
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 3088239
ethane;1-methyl-4H-3,1-benzothiazin-2-one
CID 90782126
N,2-dimethyl-2,3-dihydro-1H-inden-1-amine;ethane
CID 142067268
5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione
CID 51060093

Frequently Asked Questions

What is the IUPAC name of ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one?
The IUPAC name of ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one (CID 142965501) is ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one.
What is the SMILES notation for ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one?
The canonical SMILES for ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one is CC.CNC1C(=O)SCc2ccccc21.
What is the InChIKey of ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one?
The InChIKey is DTCJQMZAIHPUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS.C2H6/c1-11-9-8-5-3-2-4-7(8)6-13-10(9)12;1-2/h2-5,9,11H,6H2,1H3;1-2H3.
What are the key properties of ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one?
ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one has a molecular weight of 223.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(methylamino)-1,4-dihydroisothiochromen-3-one is sourced from PubChem (CID 142965501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).