3-(3-methylbut-2-enylsulfonyl)propan-1-amine

C8H17NO2S — CID 58684962

IUPAC3-(3-methylbut-2-enylsulfonyl)propan-1-amine
SMILESCC(C)=CCS(=O)(=O)CCCN
InChIInChI=1S/C8H17NO2S/c1-8(2)4-7-12(10,11)6-3-5-9/h4H,3,5-7,9H2,1-2H3
InChIKeyIZSTWCVENNQJLS-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.72
Rot. Bonds5

About 3-(3-methylbut-2-enylsulfonyl)propan-1-amine

3-(3-methylbut-2-enylsulfonyl)propan-1-amine (PubChem CID 58684962) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-(3-methylbut-2-enylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-methylbut-2-enylsulfonyl)propan-1-amine
PubChem CID58684962
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-(3-methylbut-2-enylsulfonyl)propan-1-amine
SMILESCC(C)=CCS(=O)(=O)CCCN
InChIInChI=1S/C8H17NO2S/c1-8(2)4-7-12(10,11)6-3-5-9/h4H,3,5-7,9H2,1-2H3
InChIKeyIZSTWCVENNQJLS-UHFFFAOYSA-N
XLogP0.72
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.72
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
4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]sulfonylbutan-1-amine
CID 167138440
(Z)-3-fluoro-2-(2-methylpropylsulfonylmethyl)prop-2-en-1-amine
CID 52914361
3-(2-Methylprop-2-enylsulfonyl)propan-1-amine
CID 58684037
3-[(E)-2-methylbut-2-enyl]sulfonylpropan-1-amine
CID 58684118
3-[(E)-but-2-enyl]sulfonylpropan-1-amine
CID 58684292
3-[(E)-2-methylbut-2-enyl]sulfinylpropan-1-amine
CID 58684305
3-(4-Methylpent-3-enylsulfinyl)propan-1-amine
CID 58684375
3-[(Z)-3-chlorobut-2-enyl]sulfonylpropan-1-amine
CID 58684384
2-(3-Methylbut-2-enylsulfonyl)ethanamine
CID 58684439
2-(4-Methylpent-3-enylsulfonyl)ethanamine
CID 58684442

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enylsulfonyl)propan-1-amine?
The IUPAC name of 3-(3-methylbut-2-enylsulfonyl)propan-1-amine (CID 58684962) is 3-(3-methylbut-2-enylsulfonyl)propan-1-amine.
What is the SMILES notation for 3-(3-methylbut-2-enylsulfonyl)propan-1-amine?
The canonical SMILES for 3-(3-methylbut-2-enylsulfonyl)propan-1-amine is CC(C)=CCS(=O)(=O)CCCN.
What is the InChIKey of 3-(3-methylbut-2-enylsulfonyl)propan-1-amine?
The InChIKey is IZSTWCVENNQJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2)4-7-12(10,11)6-3-5-9/h4H,3,5-7,9H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enylsulfonyl)propan-1-amine?
3-(3-methylbut-2-enylsulfonyl)propan-1-amine has a molecular weight of 191.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enylsulfonyl)propan-1-amine is sourced from PubChem (CID 58684962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).