1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine

C8H17NS — CID 163578570

IUPAC1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine
SMILESC=C(C)C(C)SCC(C)N
InChIInChI=1S/C8H17NS/c1-6(2)8(4)10-5-7(3)9/h7-8H,1,5,9H2,2-4H3
InChIKeyGFPREJRKQFTEDL-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.03
Rot. Bonds4

About 1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine

1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine (PubChem CID 163578570) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine
PubChem CID163578570
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine
SMILESC=C(C)C(C)SCC(C)N
InChIInChI=1S/C8H17NS/c1-6(2)8(4)10-5-7(3)9/h7-8H,1,5,9H2,2-4H3
InChIKeyGFPREJRKQFTEDL-UHFFFAOYSA-N
XLogP2.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine?
The IUPAC name of 1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine (CID 163578570) is 1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine is C=C(C)C(C)SCC(C)N.
What is the InChIKey of 1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine?
The InChIKey is GFPREJRKQFTEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-6(2)8(4)10-5-7(3)9/h7-8H,1,5,9H2,2-4H3.
What are the key properties of 1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine?
1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine has a molecular weight of 159.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-en-2-ylsulfanyl)propan-2-amine is sourced from PubChem (CID 163578570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).