N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine

C9H16ClNS — CID 77051739

IUPACN-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine
SMILESCN(CC=CCCl)C1CCSC1
InChIInChI=1S/C9H16ClNS/c1-11(6-3-2-5-10)9-4-7-12-8-9/h2-3,9H,4-8H2,1H3
InChIKeyQCKGKOYRBUXJBH-UHFFFAOYSA-N
MW205.75 g/mol
LogP2.22
Rot. Bonds4

About N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine

N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine (PubChem CID 77051739) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine
PubChem CID77051739
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC NameN-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine
SMILESCN(CC=CCCl)C1CCSC1
InChIInChI=1S/C9H16ClNS/c1-11(6-3-2-5-10)9-4-7-12-8-9/h2-3,9H,4-8H2,1H3
InChIKeyQCKGKOYRBUXJBH-UHFFFAOYSA-N
XLogP2.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine?
The IUPAC name of N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine (CID 77051739) is N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine.
What is the SMILES notation for N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine?
The canonical SMILES for N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine is CN(CC=CCCl)C1CCSC1.
What is the InChIKey of N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine?
The InChIKey is QCKGKOYRBUXJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-11(6-3-2-5-10)9-4-7-12-8-9/h2-3,9H,4-8H2,1H3.
What are the key properties of N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine?
N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine has a molecular weight of 205.75 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine is sourced from PubChem (CID 77051739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).