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

C8H17NOS — CID 58685109

IUPAC3-(3-methylbut-2-enylsulfinyl)propan-1-amine
SMILESCC(C)=CCS(=O)CCCN
InChIInChI=1S/C8H17NOS/c1-8(2)4-7-11(10)6-3-5-9/h4H,3,5-7,9H2,1-2H3
InChIKeyQGCIKBBOTAGNGL-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.05
Rot. Bonds5

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

3-(3-methylbut-2-enylsulfinyl)propan-1-amine (PubChem CID 58685109) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-(3-methylbut-2-enylsulfinyl)propan-1-amine.

Molecular Properties

Compound Name3-(3-methylbut-2-enylsulfinyl)propan-1-amine
PubChem CID58685109
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-(3-methylbut-2-enylsulfinyl)propan-1-amine
SMILESCC(C)=CCS(=O)CCCN
InChIInChI=1S/C8H17NOS/c1-8(2)4-7-11(10)6-3-5-9/h4H,3,5-7,9H2,1-2H3
InChIKeyQGCIKBBOTAGNGL-UHFFFAOYSA-N
XLogP1.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Methylbut-2-enylsulfanyl)propan-1-amine
CID 58683996
3-[(E)-2-methylbut-2-enyl]sulfonylpropan-1-amine
CID 58684118
3-(5-Methylhex-4-enylsulfinyl)propan-1-amine
CID 58684183
2-[(E)-2-methylbut-2-enyl]sulfanylethanamine
CID 58684213
1-(3-Methylbut-2-enylsulfanyl)propan-2-amine
CID 58684289
3-[(E)-2-methylbut-2-enyl]sulfinylpropan-1-amine
CID 58684305
2-[(E)-but-2-enyl]sulfinylethanamine
CID 58684340
3-(4-Methylpent-3-enylsulfinyl)propan-1-amine
CID 58684375
3-(3-Methylbut-2-enylsulfanyl)propan-1-amine
CID 58684385
3-[(E)-but-2-enyl]sulfinylpropan-1-amine
CID 58684397
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-enylsulfinyl)propan-1-amine?
The IUPAC name of 3-(3-methylbut-2-enylsulfinyl)propan-1-amine (CID 58685109) is 3-(3-methylbut-2-enylsulfinyl)propan-1-amine.
What is the SMILES notation for 3-(3-methylbut-2-enylsulfinyl)propan-1-amine?
The canonical SMILES for 3-(3-methylbut-2-enylsulfinyl)propan-1-amine is CC(C)=CCS(=O)CCCN.
What is the InChIKey of 3-(3-methylbut-2-enylsulfinyl)propan-1-amine?
The InChIKey is QGCIKBBOTAGNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-8(2)4-7-11(10)6-3-5-9/h4H,3,5-7,9H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enylsulfinyl)propan-1-amine?
3-(3-methylbut-2-enylsulfinyl)propan-1-amine has a molecular weight of 175.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enylsulfinyl)propan-1-amine is sourced from PubChem (CID 58685109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).