1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine

C13H15NO2S2 — CID 114187502

IUPAC1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESC#CCSCCNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15NO2S2/c1-2-8-17-9-7-14-12-10-18(15,16)13-6-4-3-5-11(12)13/h1,3-6,12,14H,7-10H2
InChIKeyNFAHDMQFWNEHJE-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.47
Rot. Bonds5

About 1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine

1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 114187502) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID114187502
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESC#CCSCCNC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15NO2S2/c1-2-8-17-9-7-14-12-10-18(15,16)13-6-4-3-5-11(12)13/h1,3-6,12,14H,7-10H2
InChIKeyNFAHDMQFWNEHJE-UHFFFAOYSA-N
XLogP1.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine
CID 114160013
4-methyl-N-(2-prop-2-ynylsulfanylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 113348664
3-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1H-indene-1,3-diamine
CID 106426589
N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 115567312
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43522871
N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43590922
N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522927
N-hex-5-ynyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925177
N-(cyclopentylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522988
1-(2-prop-2-ynylsulfanylethylamino)-2,3-dihydro-1H-inden-4-ol
CID 106426048
N-(cyclohexylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522989
N-butan-2-yl-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanamide
CID 61022571

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of 1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine (CID 114187502) is 1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine is C#CCSCCNC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is NFAHDMQFWNEHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-2-8-17-9-7-14-12-10-18(15,16)13-6-4-3-5-11(12)13/h1,3-6,12,14H,7-10H2.
What are the key properties of 1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine?
1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 281.40 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2-prop-2-ynylsulfanylethyl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 114187502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).