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

C8H14ClNO2S — CID 81430968

IUPACN-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NC/C=C/CCl)C1
InChIInChI=1S/C8H14ClNO2S/c9-4-1-2-5-10-8-3-6-13(11,12)7-8/h1-2,8,10H,3-7H2/b2-1+
InChIKeyLZXJBQZVNXRNKQ-OWOJBTEDSA-N
MW223.72 g/mol
LogP0.56
Rot. Bonds4

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

N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine (PubChem CID 81430968) has the molecular formula C8H14ClNO2S and a molecular weight of 223.72 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine
PubChem CID81430968
Molecular FormulaC8H14ClNO2S
Molecular Weight223.72 g/mol
Exact Mass223.04
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NC/C=C/CCl)C1
InChIInChI=1S/C8H14ClNO2S/c9-4-1-2-5-10-8-3-6-13(11,12)7-8/h1-2,8,10H,3-7H2/b2-1+
InChIKeyLZXJBQZVNXRNKQ-OWOJBTEDSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.72
LogP ≤ 50.56
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-fluoropropyl)-1,1-dioxothiolan-3-amine
CID 81105550
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine;hydrochloride
CID 146012772
[(1,1-dioxothiolan-3-yl)amino]azanium;hydrochloride
CID 155928072
2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 7042972
N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 81039030
N-(3,3-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 60683378
1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine
CID 62572213
1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine
CID 80599834
N-(2,2-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 103698424

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine (CID 81430968) is N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NC/C=C/CCl)C1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine?
The InChIKey is LZXJBQZVNXRNKQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H14ClNO2S/c9-4-1-2-5-10-8-3-6-13(11,12)7-8/h1-2,8,10H,3-7H2/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine?
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine has a molecular weight of 223.72 g/mol, XLogP of 0.56, 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-dioxothiolan-3-amine is sourced from PubChem (CID 81430968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).