N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine

C10H17NO2S — CID 127015011

IUPACN-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine
SMILESCC(C)(C)C#CCNC1CS(=O)(=O)C1
InChIInChI=1S/C10H17NO2S/c1-10(2,3)5-4-6-11-9-7-14(12,13)8-9/h9,11H,6-8H2,1-3H3
InChIKeyCHROKADJLRBEQS-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.42
Rot. Bonds2

About N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine

N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine (PubChem CID 127015011) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine.

Molecular Properties

Compound NameN-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine
PubChem CID127015011
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC NameN-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine
SMILESCC(C)(C)C#CCNC1CS(=O)(=O)C1
InChIInChI=1S/C10H17NO2S/c1-10(2,3)5-4-6-11-9-7-14(12,13)8-9/h9,11H,6-8H2,1-3H3
InChIKeyCHROKADJLRBEQS-UHFFFAOYSA-N
XLogP0.42
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 ≤ 50.42
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

1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine
CID 114190328
N-[(1-methylcyclobutyl)methyl]-1,1-dioxothietan-3-amine
CID 130635070
4-[(1,1-dioxothietan-3-yl)amino]butanoic acid
CID 84675160
1,1-dioxo-N-[(1-propan-2-ylcyclopropyl)methyl]thietan-3-amine
CID 155487558
N-(3,3-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 60683378
N-(cyclobutylmethyl)-4,4-dimethylpent-2-yn-1-amine
CID 130478456
N-(2,2-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 103698424
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,1-dioxothietan-3-amine
CID 131025858
4-(2,2-dimethylpropylamino)-1,1-dioxothiolan-3-ol
CID 61166838
N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine
CID 135392293
N-(3-methylpentan-3-yl)-1,1-dioxothiolan-3-amine
CID 103829133
2-[(1,1-dioxothietan-3-yl)amino]butanenitrile
CID 127015023

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine?
The IUPAC name of N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine (CID 127015011) is N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine.
What is the SMILES notation for N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine?
The canonical SMILES for N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine is CC(C)(C)C#CCNC1CS(=O)(=O)C1.
What is the InChIKey of N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine?
The InChIKey is CHROKADJLRBEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-10(2,3)5-4-6-11-9-7-14(12,13)8-9/h9,11H,6-8H2,1-3H3.
What are the key properties of N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine?
N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine has a molecular weight of 215.32 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpent-2-ynyl)-1,1-dioxothietan-3-amine is sourced from PubChem (CID 127015011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).