4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid

C10H19NO6S2 — CID 62085650

IUPAC4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO6S2/c1-11(6-2-3-10(12)13)19(16,17)9-4-7-18(14,15)8-5-9/h9H,2-8H2,1H3,(H,12,13)
InChIKeyQTSUHHOSAWCHME-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.31
Rot. Bonds6

About 4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid

4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid (PubChem CID 62085650) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid
PubChem CID62085650
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO6S2/c1-11(6-2-3-10(12)13)19(16,17)9-4-7-18(14,15)8-5-9/h9H,2-8H2,1H3,(H,12,13)
InChIKeyQTSUHHOSAWCHME-UHFFFAOYSA-N
XLogP-0.31
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid (CID 62085650) is 4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid?
The InChIKey is QTSUHHOSAWCHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-11(6-2-3-10(12)13)19(16,17)9-4-7-18(14,15)8-5-9/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid?
4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid has a molecular weight of 313.40 g/mol, XLogP of -0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 62085650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).