(E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine

C10H18ClNS — CID 81429428

IUPAC(E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine
SMILESCC1(CNC/C=C/CCl)CCCS1
InChIInChI=1S/C10H18ClNS/c1-10(5-4-8-13-10)9-12-7-3-2-6-11/h2-3,12H,4-9H2,1H3/b3-2+
InChIKeyACPFXQJDTRJMGR-NSCUHMNNSA-N
MW219.78 g/mol
LogP2.66
Rot. Bonds5

About (E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine

(E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine (PubChem CID 81429428) has the molecular formula C10H18ClNS and a molecular weight of 219.78 g/mol. Its IUPAC name is (E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine
PubChem CID81429428
Molecular FormulaC10H18ClNS
Molecular Weight219.78 g/mol
Exact Mass219.08
IUPAC Name(E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine
SMILESCC1(CNC/C=C/CCl)CCCS1
InChIInChI=1S/C10H18ClNS/c1-10(5-4-8-13-10)9-12-7-3-2-6-11/h2-3,12H,4-9H2,1H3/b3-2+
InChIKeyACPFXQJDTRJMGR-NSCUHMNNSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.78
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine (CID 81429428) is (E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine is CC1(CNC/C=C/CCl)CCCS1.
What is the InChIKey of (E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine?
The InChIKey is ACPFXQJDTRJMGR-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H18ClNS/c1-10(5-4-8-13-10)9-12-7-3-2-6-11/h2-3,12H,4-9H2,1H3/b3-2+.
What are the key properties of (E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine?
(E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine has a molecular weight of 219.78 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 81429428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).