(E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine

C9H16ClNS — CID 107900109

IUPAC(E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
SMILESCC1(CNC/C=C/Cl)CCCS1
InChIInChI=1S/C9H16ClNS/c1-9(4-2-7-12-9)8-11-6-3-5-10/h3,5,11H,2,4,6-8H2,1H3/b5-3+
InChIKeySGNXTLXPUNTNSA-HWKANZROSA-N
MW205.75 g/mol
LogP2.61
Rot. Bonds4

About (E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine

(E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine (PubChem CID 107900109) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is (E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
PubChem CID107900109
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC Name(E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
SMILESCC1(CNC/C=C/Cl)CCCS1
InChIInChI=1S/C9H16ClNS/c1-9(4-2-7-12-9)8-11-6-3-5-10/h3,5,11H,2,4,6-8H2,1H3/b5-3+
InChIKeySGNXTLXPUNTNSA-HWKANZROSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylthiolan-2-yl)methyl]but-3-en-1-amine
CID 80721859
2-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
CID 80722599
2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
CID 80723197
N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
CID 80723238
(E)-4-chloro-N-(thiolan-2-ylmethyl)but-2-en-1-amine
CID 81429017
(E)-4-chloro-N-[(2-methylthiolan-2-yl)methyl]but-2-en-1-amine
CID 81429428
N-[(E)-3-chloroprop-2-enyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 105818220
N-[(E)-4-chlorobut-2-enyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 105818376
(E)-3-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]prop-2-en-1-amine
CID 105819026
(E)-4-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]but-2-en-1-amine
CID 105819221
(E)-3-chloro-N-[(1-methylsulfanylcyclopentyl)methyl]prop-2-en-1-amine
CID 105819865
(E)-4-chloro-N-[(1-methylsulfanylcyclopentyl)methyl]but-2-en-1-amine
CID 105820034

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine (CID 107900109) is (E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine is CC1(CNC/C=C/Cl)CCCS1.
What is the InChIKey of (E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is SGNXTLXPUNTNSA-HWKANZROSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-9(4-2-7-12-9)8-11-6-3-5-10/h3,5,11H,2,4,6-8H2,1H3/b5-3+.
What are the key properties of (E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine?
(E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 205.75 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 107900109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).