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

C8H17NS — CID 58684289

IUPAC1-(3-methylbut-2-enylsulfanyl)propan-2-amine
SMILESCC(C)=CCSCC(C)N
InChIInChI=1S/C8H17NS/c1-7(2)4-5-10-6-8(3)9/h4,8H,5-6,9H2,1-3H3
InChIKeyFWTOIPYHMMSFPV-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.03
Rot. Bonds4

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

1-(3-methylbut-2-enylsulfanyl)propan-2-amine (PubChem CID 58684289) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 1-(3-methylbut-2-enylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-methylbut-2-enylsulfanyl)propan-2-amine
PubChem CID58684289
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name1-(3-methylbut-2-enylsulfanyl)propan-2-amine
SMILESCC(C)=CCSCC(C)N
InChIInChI=1S/C8H17NS/c1-7(2)4-5-10-6-8(3)9/h4,8H,5-6,9H2,1-3H3
InChIKeyFWTOIPYHMMSFPV-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enylsulfanyl)propan-2-amine?
The IUPAC name of 1-(3-methylbut-2-enylsulfanyl)propan-2-amine (CID 58684289) is 1-(3-methylbut-2-enylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(3-methylbut-2-enylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(3-methylbut-2-enylsulfanyl)propan-2-amine is CC(C)=CCSCC(C)N.
What is the InChIKey of 1-(3-methylbut-2-enylsulfanyl)propan-2-amine?
The InChIKey is FWTOIPYHMMSFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-7(2)4-5-10-6-8(3)9/h4,8H,5-6,9H2,1-3H3.
What are the key properties of 1-(3-methylbut-2-enylsulfanyl)propan-2-amine?
1-(3-methylbut-2-enylsulfanyl)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-2-enylsulfanyl)propan-2-amine is sourced from PubChem (CID 58684289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).