N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine

C10H17NO2S — CID 63997125

IUPACN-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine
SMILESC#CC(C)(C)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO2S/c1-4-10(2,3)11-9-5-7-14(12,13)8-6-9/h1,9,11H,5-8H2,2-3H3
InChIKeyPWZYIDPKIBRLCI-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.56
Rot. Bonds2

About N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine

N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine (PubChem CID 63997125) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine
PubChem CID63997125
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC NameN-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine
SMILESC#CC(C)(C)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO2S/c1-4-10(2,3)11-9-5-7-14(12,13)8-6-9/h1,9,11H,5-8H2,2-3H3
InChIKeyPWZYIDPKIBRLCI-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylbutan-2-yl)-1,1-dioxothian-4-amine
CID 43511422
3-[(1,1-dioxothian-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106184974
1,1-dioxo-N-prop-2-ynylthian-4-amine
CID 43511413
methyl 2-[(1,1-dioxothian-4-yl)amino]-2-methylpropanoate
CID 43726170
1-cyclopropyl-N-(2-methylbut-3-yn-2-yl)pyrrolidin-3-amine
CID 63999702
N-(2-methylbut-3-yn-2-yl)thiolan-3-amine
CID 63997092
2-[(1,1-dioxothian-4-yl)amino]-2-ethylbutan-1-ol
CID 62519087
N-(3-methylpentan-3-yl)-1,1-dioxothiolan-3-amine
CID 103829133
2-(2-methylbut-3-yn-2-ylamino)cyclobutane-1-carboxylic acid
CID 103252082
2-methyl-N-(2-methylbut-3-yn-2-yl)cyclohexan-1-amine
CID 63997318
3-[(1,1-dioxothian-4-yl)amino]-2-methylpropane-1,2-diol
CID 66168318
3-amino-N-(1,1-dioxothian-4-yl)-2,2,3-trimethylbutanamide
CID 65264497

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine (CID 63997125) is N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine is C#CC(C)(C)NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine?
The InChIKey is PWZYIDPKIBRLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-4-10(2,3)11-9-5-7-14(12,13)8-6-9/h1,9,11H,5-8H2,2-3H3.
What are the key properties of N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine?
N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine has a molecular weight of 215.32 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 63997125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).