1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide

C6H12ClNO4S2 — CID 63664869

IUPAC1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)CCl)CC1
InChIInChI=1S/C6H12ClNO4S2/c7-5-14(11,12)8-6-1-3-13(9,10)4-2-6/h6,8H,1-5H2
InChIKeyVCQAOBHLANAVNY-UHFFFAOYSA-N
MW261.75 g/mol
LogP-0.32
Rot. Bonds3

About 1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide

1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide (PubChem CID 63664869) has the molecular formula C6H12ClNO4S2 and a molecular weight of 261.75 g/mol. Its IUPAC name is 1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide
PubChem CID63664869
Molecular FormulaC6H12ClNO4S2
Molecular Weight261.75 g/mol
Exact Mass260.99
IUPAC Name1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)CCl)CC1
InChIInChI=1S/C6H12ClNO4S2/c7-5-14(11,12)8-6-1-3-13(9,10)4-2-6/h6,8H,1-5H2
InChIKeyVCQAOBHLANAVNY-UHFFFAOYSA-N
XLogP-0.32
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 5-0.32
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 1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide (CID 63664869) is 1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide is O=S1(=O)CCC(NS(=O)(=O)CCl)CC1.
What is the InChIKey of 1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide?
The InChIKey is VCQAOBHLANAVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO4S2/c7-5-14(11,12)8-6-1-3-13(9,10)4-2-6/h6,8H,1-5H2.
What are the key properties of 1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide?
1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide has a molecular weight of 261.75 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(1,1-dioxothian-4-yl)methanesulfonamide is sourced from PubChem (CID 63664869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).