N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide

C10H16ClNO3S — CID 104520201

IUPACN-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC/C=C/CCl)C1CCCCS1(=O)=O
InChIInChI=1S/C10H16ClNO3S/c11-6-2-3-7-12-10(13)9-5-1-4-8-16(9,14)15/h2-3,9H,1,4-8H2,(H,12,13)/b3-2+
InChIKeySSOICFFZOPSISQ-NSCUHMNNSA-N
MW265.76 g/mol
LogP0.86
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide

N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 104520201) has the molecular formula C10H16ClNO3S and a molecular weight of 265.76 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide
PubChem CID104520201
Molecular FormulaC10H16ClNO3S
Molecular Weight265.76 g/mol
Exact Mass265.05
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide
SMILESO=C(NC/C=C/CCl)C1CCCCS1(=O)=O
InChIInChI=1S/C10H16ClNO3S/c11-6-2-3-7-12-10(13)9-5-1-4-8-16(9,14)15/h2-3,9H,1,4-8H2,(H,12,13)/b3-2+
InChIKeySSOICFFZOPSISQ-NSCUHMNNSA-N
XLogP0.86
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 50.86
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-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide
CID 104522379
N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide
CID 106843204
N-(2-amino-2-methylpropyl)-1,1-dioxothiane-2-carboxamide
CID 104520827
N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide
CID 104921175
2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 104517767
N-[(2-aminocyclopentyl)methyl]-1,1-dioxothiane-2-carboxamide
CID 104522509
N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 104520487
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
CID 104521751
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
N-[(E)-4-chlorobut-2-enyl]-2-cyclobutylacetamide
CID 103164392

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide (CID 104520201) is N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide is O=C(NC/C=C/CCl)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is SSOICFFZOPSISQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H16ClNO3S/c11-6-2-3-7-12-10(13)9-5-1-4-8-16(9,14)15/h2-3,9H,1,4-8H2,(H,12,13)/b3-2+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide?
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 265.76 g/mol, XLogP of 0.86, 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-dioxothiane-2-carboxamide is sourced from PubChem (CID 104520201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).