N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine

C10H17NO2S — CID 169491020

IUPACN-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine
SMILESCC=C=CN(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO2S/c1-3-4-7-11(2)10-5-8-14(12,13)9-6-10/h3,7,10H,5-6,8-9H2,1-2H3
InChIKeyIVNADMIGBJJJFW-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.18
Rot. Bonds2

About N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine

N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine (PubChem CID 169491020) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine
PubChem CID169491020
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC NameN-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine
SMILESCC=C=CN(C)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO2S/c1-3-4-7-11(2)10-5-8-14(12,13)9-6-10/h3,7,10H,5-6,8-9H2,1-2H3
InChIKeyIVNADMIGBJJJFW-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine?
The IUPAC name of N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine (CID 169491020) is N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine.
What is the SMILES notation for N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine?
The canonical SMILES for N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine is CC=C=CN(C)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine?
The InChIKey is IVNADMIGBJJJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-3-4-7-11(2)10-5-8-14(12,13)9-6-10/h3,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine?
N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine has a molecular weight of 215.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,2-dienyl-N-methyl-1,1-dioxothian-4-amine is sourced from PubChem (CID 169491020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).