N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

C8H12ClNO2S — CID 81429423

IUPACN-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NC/C=C/CCl)C1
InChIInChI=1S/C8H12ClNO2S/c9-4-1-2-5-10-8-3-6-13(11,12)7-8/h1-3,6,8,10H,4-5,7H2/b2-1+
InChIKeyBBDGTPCRYCXHHI-OWOJBTEDSA-N
MW221.71 g/mol
LogP0.68
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 81429423) has the molecular formula C8H12ClNO2S and a molecular weight of 221.71 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID81429423
Molecular FormulaC8H12ClNO2S
Molecular Weight221.71 g/mol
Exact Mass221.03
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NC/C=C/CCl)C1
InChIInChI=1S/C8H12ClNO2S/c9-4-1-2-5-10-8-3-6-13(11,12)7-8/h1-3,6,8,10H,4-5,7H2/b2-1+
InChIKeyBBDGTPCRYCXHHI-OWOJBTEDSA-N
XLogP0.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 50.68
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-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 103605385
N-(2,3-dichloroprop-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 79167277
N-(2-fluoroethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80693750
(Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid
CID 103255036
[1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol
CID 81418866
N-(3,3-dimethylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60693769
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine
CID 81430968
N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694979
N-carbamoyl-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]acetamide
CID 60694060
1,1-dioxo-N-(1,2,5-thiadiazol-3-ylmethyl)-2,3-dihydrothiophen-3-amine
CID 130815320
1-cyclopentyl-3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]propan-2-ol
CID 103157951
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N-ethylacetamide
CID 60694028

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 81429423) is N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine is O=S1(=O)C=CC(NC/C=C/CCl)C1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is BBDGTPCRYCXHHI-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H12ClNO2S/c9-4-1-2-5-10-8-3-6-13(11,12)7-8/h1-3,6,8,10H,4-5,7H2/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 221.71 g/mol, XLogP of 0.68, 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-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 81429423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).