N-[(E)-pent-3-enyl]thiolan-3-amine

C9H17NS — CID 115890143

IUPACN-[(E)-pent-3-enyl]thiolan-3-amine
SMILESC/C=C/CCNC1CCSC1
InChIInChI=1S/C9H17NS/c1-2-3-4-6-10-9-5-7-11-8-9/h2-3,9-10H,4-8H2,1H3/b3-2+
InChIKeyMWUCVJAEVWZDNL-NSCUHMNNSA-N
MW171.31 g/mol
LogP2.05
Rot. Bonds4

About N-[(E)-pent-3-enyl]thiolan-3-amine

N-[(E)-pent-3-enyl]thiolan-3-amine (PubChem CID 115890143) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N-[(E)-pent-3-enyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(E)-pent-3-enyl]thiolan-3-amine
PubChem CID115890143
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN-[(E)-pent-3-enyl]thiolan-3-amine
SMILESC/C=C/CCNC1CCSC1
InChIInChI=1S/C9H17NS/c1-2-3-4-6-10-9-5-7-11-8-9/h2-3,9-10H,4-8H2,1H3/b3-2+
InChIKeyMWUCVJAEVWZDNL-NSCUHMNNSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': '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 N-[(E)-pent-3-enyl]thiolan-3-amine?
The IUPAC name of N-[(E)-pent-3-enyl]thiolan-3-amine (CID 115890143) is N-[(E)-pent-3-enyl]thiolan-3-amine.
What is the SMILES notation for N-[(E)-pent-3-enyl]thiolan-3-amine?
The canonical SMILES for N-[(E)-pent-3-enyl]thiolan-3-amine is C/C=C/CCNC1CCSC1.
What is the InChIKey of N-[(E)-pent-3-enyl]thiolan-3-amine?
The InChIKey is MWUCVJAEVWZDNL-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-3-4-6-10-9-5-7-11-8-9/h2-3,9-10H,4-8H2,1H3/b3-2+.
What are the key properties of N-[(E)-pent-3-enyl]thiolan-3-amine?
N-[(E)-pent-3-enyl]thiolan-3-amine has a molecular weight of 171.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-pent-3-enyl]thiolan-3-amine is sourced from PubChem (CID 115890143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).