3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine

C12H16N2O2S2 — CID 116816689

IUPAC3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(CN2CCCCS2(=O)=O)s1
InChIInChI=1S/C12H16N2O2S2/c13-7-3-4-11-5-6-12(17-11)10-14-8-1-2-9-18(14,15)16/h5-6H,1-2,7-10,13H2
InChIKeyCORYBAQRTVJEFZ-UHFFFAOYSA-N
MW284.41 g/mol
LogP0.98
Rot. Bonds2

About 3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine

3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine (PubChem CID 116816689) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
PubChem CID116816689
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccc(CN2CCCCS2(=O)=O)s1
InChIInChI=1S/C12H16N2O2S2/c13-7-3-4-11-5-6-12(17-11)10-14-8-1-2-9-18(14,15)16/h5-6H,1-2,7-10,13H2
InChIKeyCORYBAQRTVJEFZ-UHFFFAOYSA-N
XLogP0.98
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chlorothiophen-2-yl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 60523011
3-[5-[(2-ethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 104691406
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 79935633
3-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 62777446
3-[5-[(4,4-dimethylazepan-1-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 65283041
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyrazine-2,3-dione
CID 62928401
3-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310749
3-[5-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63973525
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one
CID 62962135
2-(thiophen-2-ylmethyl)-1,2-thiazolidine 1,1-dioxide
CID 82127178
2-[(4-fluorophenyl)methyl]thiazinane 1,1-dioxide
CID 82130195
2-[(2,6-dichlorophenyl)methyl]thiazinane 1,1-dioxide
CID 134095007

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine (CID 116816689) is 3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine is NCC#Cc1ccc(CN2CCCCS2(=O)=O)s1.
What is the InChIKey of 3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
The InChIKey is CORYBAQRTVJEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c13-7-3-4-11-5-6-12(17-11)10-14-8-1-2-9-18(14,15)16/h5-6H,1-2,7-10,13H2.
What are the key properties of 3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine?
3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine has a molecular weight of 284.41 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1,1-dioxothiazinan-2-yl)methyl]thiophen-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 116816689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).