4-tert-butylsulfonyl-2-methylbut-2-en-1-amine

C9H19NO2S — CID 106735257

IUPAC4-tert-butylsulfonyl-2-methylbut-2-en-1-amine
SMILESCC(=CCS(=O)(=O)C(C)(C)C)CN
InChIInChI=1S/C9H19NO2S/c1-8(7-10)5-6-13(11,12)9(2,3)4/h5H,6-7,10H2,1-4H3
InChIKeyMUEYSSUXWDGLQM-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.10
Rot. Bonds3

About 4-tert-butylsulfonyl-2-methylbut-2-en-1-amine

4-tert-butylsulfonyl-2-methylbut-2-en-1-amine (PubChem CID 106735257) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-2-methylbut-2-en-1-amine.

Molecular Properties

Compound Name4-tert-butylsulfonyl-2-methylbut-2-en-1-amine
PubChem CID106735257
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name4-tert-butylsulfonyl-2-methylbut-2-en-1-amine
SMILESCC(=CCS(=O)(=O)C(C)(C)C)CN
InChIInChI=1S/C9H19NO2S/c1-8(7-10)5-6-13(11,12)9(2,3)4/h5H,6-7,10H2,1-4H3
InChIKeyMUEYSSUXWDGLQM-UHFFFAOYSA-N
XLogP1.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-fluoro-2-(2-methylpropylsulfonylmethyl)prop-2-en-1-amine
CID 19858178
3-Fluoro-2-(2-methylpropylsulfonylmethyl)prop-2-en-1-amine
CID 53998513
(Z)-3-fluoro-2-(2-methylpropylsulfonylmethyl)prop-2-en-1-amine
CID 52914361
3-[(E)-2-methylbut-2-enyl]sulfonylpropan-1-amine
CID 58684118
3-[(E)-2-methylbut-2-enyl]sulfinylpropan-1-amine
CID 58684305
2-(3-Methylbut-2-enylsulfonyl)ethanamine
CID 58684439
2-(4-Methylpent-3-enylsulfonyl)ethanamine
CID 58684442
3-(4-Methylpent-3-enylsulfonyl)propan-1-amine
CID 58684766
3-(3-Methylbut-2-enylsulfonyl)propan-1-amine
CID 58684962
2-[(E)-2-methylbut-2-enyl]sulfonylethanamine
CID 58685088
3-(3-Methylbut-2-enylsulfinyl)propan-1-amine
CID 58685109
3-(2-Methylbut-2-enylsulfonyl)propan-1-amine
CID 72390949

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-2-methylbut-2-en-1-amine?
The IUPAC name of 4-tert-butylsulfonyl-2-methylbut-2-en-1-amine (CID 106735257) is 4-tert-butylsulfonyl-2-methylbut-2-en-1-amine.
What is the SMILES notation for 4-tert-butylsulfonyl-2-methylbut-2-en-1-amine?
The canonical SMILES for 4-tert-butylsulfonyl-2-methylbut-2-en-1-amine is CC(=CCS(=O)(=O)C(C)(C)C)CN.
What is the InChIKey of 4-tert-butylsulfonyl-2-methylbut-2-en-1-amine?
The InChIKey is MUEYSSUXWDGLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-8(7-10)5-6-13(11,12)9(2,3)4/h5H,6-7,10H2,1-4H3.
What are the key properties of 4-tert-butylsulfonyl-2-methylbut-2-en-1-amine?
4-tert-butylsulfonyl-2-methylbut-2-en-1-amine has a molecular weight of 205.32 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-2-methylbut-2-en-1-amine is sourced from PubChem (CID 106735257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).