N-(3-tert-butylsulfanylpropylsulfonyl)acetamide

C9H19NO3S2 — CID 59176738

IUPACN-(3-tert-butylsulfanylpropylsulfonyl)acetamide
SMILESCC(=O)NS(=O)(=O)CCCSC(C)(C)C
InChIInChI=1S/C9H19NO3S2/c1-8(11)10-15(12,13)7-5-6-14-9(2,3)4/h5-7H2,1-4H3,(H,10,11)
InChIKeyQEXFRDKBFQPBSI-UHFFFAOYSA-N
MW253.39 g/mol
LogP1.37
Rot. Bonds5

About N-(3-tert-butylsulfanylpropylsulfonyl)acetamide

N-(3-tert-butylsulfanylpropylsulfonyl)acetamide (PubChem CID 59176738) has the molecular formula C9H19NO3S2 and a molecular weight of 253.39 g/mol. Its IUPAC name is N-(3-tert-butylsulfanylpropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-(3-tert-butylsulfanylpropylsulfonyl)acetamide
PubChem CID59176738
Molecular FormulaC9H19NO3S2
Molecular Weight253.39 g/mol
Exact Mass253.08
IUPAC NameN-(3-tert-butylsulfanylpropylsulfonyl)acetamide
SMILESCC(=O)NS(=O)(=O)CCCSC(C)(C)C
InChIInChI=1S/C9H19NO3S2/c1-8(11)10-15(12,13)7-5-6-14-9(2,3)4/h5-7H2,1-4H3,(H,10,11)
InChIKeyQEXFRDKBFQPBSI-UHFFFAOYSA-N
XLogP1.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylsulfanylpropylsulfonyl)acetamide?
The IUPAC name of N-(3-tert-butylsulfanylpropylsulfonyl)acetamide (CID 59176738) is N-(3-tert-butylsulfanylpropylsulfonyl)acetamide.
What is the SMILES notation for N-(3-tert-butylsulfanylpropylsulfonyl)acetamide?
The canonical SMILES for N-(3-tert-butylsulfanylpropylsulfonyl)acetamide is CC(=O)NS(=O)(=O)CCCSC(C)(C)C.
What is the InChIKey of N-(3-tert-butylsulfanylpropylsulfonyl)acetamide?
The InChIKey is QEXFRDKBFQPBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S2/c1-8(11)10-15(12,13)7-5-6-14-9(2,3)4/h5-7H2,1-4H3,(H,10,11).
What are the key properties of N-(3-tert-butylsulfanylpropylsulfonyl)acetamide?
N-(3-tert-butylsulfanylpropylsulfonyl)acetamide has a molecular weight of 253.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylsulfanylpropylsulfonyl)acetamide is sourced from PubChem (CID 59176738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).