N-(3-methylbut-2-enyl)thiolan-3-amine

C9H17NS — CID 103522738

IUPACN-(3-methylbut-2-enyl)thiolan-3-amine
SMILESCC(C)=CCNC1CCSC1
InChIInChI=1S/C9H17NS/c1-8(2)3-5-10-9-4-6-11-7-9/h3,9-10H,4-7H2,1-2H3
InChIKeyYUAJXARHMHUEAB-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.05
Rot. Bonds3

About N-(3-methylbut-2-enyl)thiolan-3-amine

N-(3-methylbut-2-enyl)thiolan-3-amine (PubChem CID 103522738) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N-(3-methylbut-2-enyl)thiolan-3-amine.

Molecular Properties

Compound NameN-(3-methylbut-2-enyl)thiolan-3-amine
PubChem CID103522738
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN-(3-methylbut-2-enyl)thiolan-3-amine
SMILESCC(C)=CCNC1CCSC1
InChIInChI=1S/C9H17NS/c1-8(2)3-5-10-9-4-6-11-7-9/h3,9-10H,4-7H2,1-2H3
InChIKeyYUAJXARHMHUEAB-UHFFFAOYSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-2-enyl)thiolan-3-amine?
The IUPAC name of N-(3-methylbut-2-enyl)thiolan-3-amine (CID 103522738) is N-(3-methylbut-2-enyl)thiolan-3-amine.
What is the SMILES notation for N-(3-methylbut-2-enyl)thiolan-3-amine?
The canonical SMILES for N-(3-methylbut-2-enyl)thiolan-3-amine is CC(C)=CCNC1CCSC1.
What is the InChIKey of N-(3-methylbut-2-enyl)thiolan-3-amine?
The InChIKey is YUAJXARHMHUEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-8(2)3-5-10-9-4-6-11-7-9/h3,9-10H,4-7H2,1-2H3.
What are the key properties of N-(3-methylbut-2-enyl)thiolan-3-amine?
N-(3-methylbut-2-enyl)thiolan-3-amine has a molecular weight of 171.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-2-enyl)thiolan-3-amine is sourced from PubChem (CID 103522738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).