N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine

C10H17NO2S — CID 91643804

IUPACN-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine
SMILESCC#CCN(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO2S/c1-3-4-7-11(2)10-5-8-14(12,13)9-6-10/h10H,5-9H2,1-2H3
InChIKeyPFUSCIQPWKGDKP-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.52
Rot. Bonds2

About N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine

N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine (PubChem CID 91643804) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine
PubChem CID91643804
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC NameN-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine
SMILESCC#CCN(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO2S/c1-3-4-7-11(2)10-5-8-14(12,13)9-6-10/h10H,5-9H2,1-2H3
InChIKeyPFUSCIQPWKGDKP-UHFFFAOYSA-N
XLogP0.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine?
The IUPAC name of N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine (CID 91643804) is N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine.
What is the SMILES notation for N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine?
The canonical SMILES for N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine is CC#CCN(C)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine?
The InChIKey is PFUSCIQPWKGDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-3-4-7-11(2)10-5-8-14(12,13)9-6-10/h10H,5-9H2,1-2H3.
What are the key properties of N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine?
N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine has a molecular weight of 215.32 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-N-methyl-1,1-dioxothian-4-amine is sourced from PubChem (CID 91643804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).