(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine

C9H17NO2S — CID 117265810

IUPAC(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine
SMILESNC/C=C\CC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h1-2,9H,3-8,10H2/b2-1-
InChIKeyWSVOZULOCMLWMZ-UPHRSURJSA-N
MW203.31 g/mol
LogP0.72
Rot. Bonds3

About (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine

(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine (PubChem CID 117265810) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine
PubChem CID117265810
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine
SMILESNC/C=C\CC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h1-2,9H,3-8,10H2/b2-1-
InChIKeyWSVOZULOCMLWMZ-UPHRSURJSA-N
XLogP0.72
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohex-3-en-1-ylsulfonylpropan-1-amine
CID 58684559
2-Cyclohex-3-en-1-ylsulfonylethanamine
CID 58684735
2-Cyclohex-2-en-1-ylsulfonylethanamine
CID 58684848
3-Cyclohex-2-en-1-ylsulfonylpropan-1-amine
CID 58684861
[(4R)-4-methyl-5-methylsulfonylcyclohex-2-en-1-yl]methanamine
CID 89495945
3-[6-Methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine
CID 90702076
4-Ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine
CID 91061204
(E)-4-(3-methylsulfonylcyclohexyl)but-3-en-1-amine
CID 80072571
(E)-3-(1,1-dioxothian-3-yl)prop-2-en-1-amine
CID 115017925
(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-amine
CID 115017927
(E)-3-(1,1-dioxothian-3-yl)-N-methylprop-2-en-1-amine
CID 115023163
(E)-3-(1,1-dioxothian-4-yl)-N-methylprop-2-en-1-amine
CID 115023164

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine?
The IUPAC name of (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine (CID 117265810) is (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine.
What is the SMILES notation for (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine?
The canonical SMILES for (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine is NC/C=C\CC1CCCS(=O)(=O)C1.
What is the InChIKey of (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine?
The InChIKey is WSVOZULOCMLWMZ-UPHRSURJSA-N. The full InChI is InChI=1S/C9H17NO2S/c10-6-2-1-4-9-5-3-7-13(11,12)8-9/h1-2,9H,3-8,10H2/b2-1-.
What are the key properties of (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine?
(Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine has a molecular weight of 203.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,1-dioxothian-3-yl)but-2-en-1-amine is sourced from PubChem (CID 117265810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).