N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine

C9H16ClNO2S — CID 81430413

IUPACN-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NC/C=C/CCl)CC1
InChIInChI=1S/C9H16ClNO2S/c10-5-1-2-6-11-9-3-7-14(12,13)8-4-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyGTJJZHMWXCIVFA-OWOJBTEDSA-N
MW237.75 g/mol
LogP0.95
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine

N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine (PubChem CID 81430413) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine
PubChem CID81430413
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NC/C=C/CCl)CC1
InChIInChI=1S/C9H16ClNO2S/c10-5-1-2-6-11-9-3-7-14(12,13)8-4-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyGTJJZHMWXCIVFA-OWOJBTEDSA-N
XLogP0.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-enyl-1,1-dioxothian-4-amine
CID 64316715
1,1-dioxo-N-prop-2-enylthian-4-amine
CID 43511414
N-(2-chloroprop-2-enyl)-1,1-dioxothian-4-amine
CID 60871661
1,1-dioxo-N-prop-2-enylthian-3-amine
CID 63909280
N-(2-chloroprop-2-enyl)-1,1-dioxothian-3-amine
CID 63923343
N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-4-amine
CID 79167918
N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine
CID 79168125
(E)-4-chloro-N-(3-methylsulfonylpropyl)but-2-en-1-amine
CID 81429265
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 81429423
(E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine
CID 81429557
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-3-amine
CID 81430558
(E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
CID 81430560

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine (CID 81430413) is N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine is O=S1(=O)CCC(NC/C=C/CCl)CC1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine?
The InChIKey is GTJJZHMWXCIVFA-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c10-5-1-2-6-11-9-3-7-14(12,13)8-4-9/h1-2,9,11H,3-8H2/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine?
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine has a molecular weight of 237.75 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 81430413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).