N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide

C9H16ClNO3S — CID 104520193

IUPACN-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(NCCCCl)C1CCCCS1(=O)=O
InChIInChI=1S/C9H16ClNO3S/c10-5-3-6-11-9(12)8-4-1-2-7-15(8,13)14/h8H,1-7H2,(H,11,12)
InChIKeyOSFYZFCGBWGXGK-UHFFFAOYSA-N
MW253.75 g/mol
LogP0.70
Rot. Bonds4

About N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide

N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104520193) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104520193
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC NameN-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
SMILESO=C(NCCCCl)C1CCCCS1(=O)=O
InChIInChI=1S/C9H16ClNO3S/c10-5-3-6-11-9(12)8-4-1-2-7-15(8,13)14/h8H,1-7H2,(H,11,12)
InChIKeyOSFYZFCGBWGXGK-UHFFFAOYSA-N
XLogP0.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide
CID 106843204
N-(3-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519274
1,1-dioxo-N-(3-sulfamoylpropyl)thiane-2-carboxamide
CID 104521843
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 104517400
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
CID 104920511
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiane-2-carboxamide
CID 104520201
N-(4-chloro-2-methylbutyl)-1,1-dioxothiane-2-carboxamide
CID 104522379
1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide
CID 104517900
N-(4-chlorobutan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 104522465
N-(2-amino-2-methylpropyl)-1,1-dioxothiane-2-carboxamide
CID 104520827
1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide
CID 104517894
N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide
CID 104921175

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide (CID 104520193) is N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide is O=C(NCCCCl)C1CCCCS1(=O)=O.
What is the InChIKey of N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is OSFYZFCGBWGXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c10-5-3-6-11-9(12)8-4-1-2-7-15(8,13)14/h8H,1-7H2,(H,11,12).
What are the key properties of N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide?
N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 253.75 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104520193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).