3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide

C8H16ClNO4S2 — CID 60958955

IUPAC3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide
SMILESCC1(NS(=O)(=O)CCCCl)CCS(=O)(=O)C1
InChIInChI=1S/C8H16ClNO4S2/c1-8(3-6-15(11,12)7-8)10-16(13,14)5-2-4-9/h10H,2-7H2,1H3
InChIKeyLCYHUXBTUPLBIE-UHFFFAOYSA-N
MW289.81 g/mol
LogP0.11
Rot. Bonds5

About 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide

3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide (PubChem CID 60958955) has the molecular formula C8H16ClNO4S2 and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide
PubChem CID60958955
Molecular FormulaC8H16ClNO4S2
Molecular Weight289.81 g/mol
Exact Mass289.02
IUPAC Name3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide
SMILESCC1(NS(=O)(=O)CCCCl)CCS(=O)(=O)C1
InChIInChI=1S/C8H16ClNO4S2/c1-8(3-6-15(11,12)7-8)10-16(13,14)5-2-4-9/h10H,2-7H2,1H3
InChIKeyLCYHUXBTUPLBIE-UHFFFAOYSA-N
XLogP0.11
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide (CID 60958955) is 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide is CC1(NS(=O)(=O)CCCCl)CCS(=O)(=O)C1.
What is the InChIKey of 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide?
The InChIKey is LCYHUXBTUPLBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO4S2/c1-8(3-6-15(11,12)7-8)10-16(13,14)5-2-4-9/h10H,2-7H2,1H3.
What are the key properties of 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide?
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide has a molecular weight of 289.81 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propane-1-sulfonamide is sourced from PubChem (CID 60958955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).