N-[(E)-but-2-enyl]-4-methylthiolan-3-amine

C9H17NS — CID 131232379

IUPACN-[(E)-but-2-enyl]-4-methylthiolan-3-amine
SMILESC/C=C/CNC1CSCC1C
InChIInChI=1S/C9H17NS/c1-3-4-5-10-9-7-11-6-8(9)2/h3-4,8-10H,5-7H2,1-2H3/b4-3+
InChIKeyNVXOQTAFDPVBLR-ONEGZZNKSA-N
MW171.31 g/mol
LogP1.90
Rot. Bonds3

About N-[(E)-but-2-enyl]-4-methylthiolan-3-amine

N-[(E)-but-2-enyl]-4-methylthiolan-3-amine (PubChem CID 131232379) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-4-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-4-methylthiolan-3-amine
PubChem CID131232379
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN-[(E)-but-2-enyl]-4-methylthiolan-3-amine
SMILESC/C=C/CNC1CSCC1C
InChIInChI=1S/C9H17NS/c1-3-4-5-10-9-7-11-6-8(9)2/h3-4,8-10H,5-7H2,1-2H3/b4-3+
InChIKeyNVXOQTAFDPVBLR-ONEGZZNKSA-N
XLogP1.90
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 ≤ 51.90
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-[(E)-but-2-enyl]-4-methylthiolan-3-amine?
The IUPAC name of N-[(E)-but-2-enyl]-4-methylthiolan-3-amine (CID 131232379) is N-[(E)-but-2-enyl]-4-methylthiolan-3-amine.
What is the SMILES notation for N-[(E)-but-2-enyl]-4-methylthiolan-3-amine?
The canonical SMILES for N-[(E)-but-2-enyl]-4-methylthiolan-3-amine is C/C=C/CNC1CSCC1C.
What is the InChIKey of N-[(E)-but-2-enyl]-4-methylthiolan-3-amine?
The InChIKey is NVXOQTAFDPVBLR-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-4-5-10-9-7-11-6-8(9)2/h3-4,8-10H,5-7H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-but-2-enyl]-4-methylthiolan-3-amine?
N-[(E)-but-2-enyl]-4-methylthiolan-3-amine has a molecular weight of 171.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-4-methylthiolan-3-amine is sourced from PubChem (CID 131232379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).