3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide

C8H16ClNO4S2 — CID 43653906

IUPAC3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)CCCCl)CC1
InChIInChI=1S/C8H16ClNO4S2/c9-4-1-5-16(13,14)10-8-2-6-15(11,12)7-3-8/h8,10H,1-7H2
InChIKeyAYEWLQKATSOBBA-UHFFFAOYSA-N
MW289.81 g/mol
LogP0.11
Rot. Bonds5

About 3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide

3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide (PubChem CID 43653906) has the molecular formula C8H16ClNO4S2 and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide
PubChem CID43653906
Molecular FormulaC8H16ClNO4S2
Molecular Weight289.81 g/mol
Exact Mass289.02
IUPAC Name3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)CCCCl)CC1
InChIInChI=1S/C8H16ClNO4S2/c9-4-1-5-16(13,14)10-8-2-6-15(11,12)7-3-8/h8,10H,1-7H2
InChIKeyAYEWLQKATSOBBA-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-(1,1-dioxothian-4-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide (CID 43653906) is 3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide is O=S1(=O)CCC(NS(=O)(=O)CCCCl)CC1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide?
The InChIKey is AYEWLQKATSOBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO4S2/c9-4-1-5-16(13,14)10-8-2-6-15(11,12)7-3-8/h8,10H,1-7H2.
What are the key properties of 3-chloro-N-(1,1-dioxothian-4-yl)propane-1-sulfonamide?
3-chloro-N-(1,1-dioxothian-4-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-(1,1-dioxothian-4-yl)propane-1-sulfonamide is sourced from PubChem (CID 43653906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).