2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C9H17NO6S3 — CID 43169497

IUPAC2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H17NO6S3/c1-17-4-2-8(9(11)12)10-19(15,16)7-3-5-18(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyCZUKAFKKVPYPBQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP-0.70
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 43169497) has the molecular formula C9H17NO6S3 and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID43169497
Molecular FormulaC9H17NO6S3
Molecular Weight331.44 g/mol
Exact Mass331.02
IUPAC Name2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H17NO6S3/c1-17-4-2-8(9(11)12)10-19(15,16)7-3-5-18(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)
InChIKeyCZUKAFKKVPYPBQ-UHFFFAOYSA-N
XLogP-0.70
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 43169497) is 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is CZUKAFKKVPYPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S3/c1-17-4-2-8(9(11)12)10-19(15,16)7-3-5-18(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 331.44 g/mol, XLogP of -0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43169497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).