4-(3-methylsulfanylpropylsulfamoyl)butanoic acid

C8H17NO4S2 — CID 63965509

IUPAC4-(3-methylsulfanylpropylsulfamoyl)butanoic acid
SMILESCSCCCNS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C8H17NO4S2/c1-14-6-3-5-9-15(12,13)7-2-4-8(10)11/h9H,2-7H2,1H3,(H,10,11)
InChIKeyNQPUURCQYKDMOG-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.52
Rot. Bonds9

About 4-(3-methylsulfanylpropylsulfamoyl)butanoic acid

4-(3-methylsulfanylpropylsulfamoyl)butanoic acid (PubChem CID 63965509) has the molecular formula C8H17NO4S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-(3-methylsulfanylpropylsulfamoyl)butanoic acid.

Molecular Properties

Compound Name4-(3-methylsulfanylpropylsulfamoyl)butanoic acid
PubChem CID63965509
Molecular FormulaC8H17NO4S2
Molecular Weight255.36 g/mol
Exact Mass255.06
IUPAC Name4-(3-methylsulfanylpropylsulfamoyl)butanoic acid
SMILESCSCCCNS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C8H17NO4S2/c1-14-6-3-5-9-15(12,13)7-2-4-8(10)11/h9H,2-7H2,1H3,(H,10,11)
InChIKeyNQPUURCQYKDMOG-UHFFFAOYSA-N
XLogP0.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxypropylsulfamoyl)butanoic acid
CID 28513471
2-(methylamino)-N-(3-methylsulfanylpropyl)ethanesulfonamide
CID 63957677
7-(butylsulfonylamino)heptanoic acid
CID 24704780
4-(3-hydroxybutylsulfamoyl)butanoic acid
CID 64928300
11-(octylsulfonylamino)undecanoic acid
CID 4605614
5-(3-methylsulfanylpropylamino)pentanoic acid
CID 103251996
2-(ethylamino)-N-(3-methylsulfanylpropyl)ethanesulfonamide
CID 63957898
4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid
CID 106426950
4-[2-[methyl(propan-2-yl)amino]ethylsulfamoyl]butanoic acid
CID 55097859
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid
CID 114518052
4-(methylamino)-N-(2-methylsulfanylethyl)butane-1-sulfonamide
CID 106063521
8-(ethylsulfonylamino)octanoic acid
CID 21103229

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylpropylsulfamoyl)butanoic acid?
The IUPAC name of 4-(3-methylsulfanylpropylsulfamoyl)butanoic acid (CID 63965509) is 4-(3-methylsulfanylpropylsulfamoyl)butanoic acid.
What is the SMILES notation for 4-(3-methylsulfanylpropylsulfamoyl)butanoic acid?
The canonical SMILES for 4-(3-methylsulfanylpropylsulfamoyl)butanoic acid is CSCCCNS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-(3-methylsulfanylpropylsulfamoyl)butanoic acid?
The InChIKey is NQPUURCQYKDMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S2/c1-14-6-3-5-9-15(12,13)7-2-4-8(10)11/h9H,2-7H2,1H3,(H,10,11).
What are the key properties of 4-(3-methylsulfanylpropylsulfamoyl)butanoic acid?
4-(3-methylsulfanylpropylsulfamoyl)butanoic acid has a molecular weight of 255.36 g/mol, XLogP of 0.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylpropylsulfamoyl)butanoic acid is sourced from PubChem (CID 63965509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).