N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine

C9H16ClNS — CID 103067641

IUPACN-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine
SMILESC=C(CCl)CN(C)C1CCSC1
InChIInChI=1S/C9H16ClNS/c1-8(5-10)6-11(2)9-3-4-12-7-9/h9H,1,3-7H2,2H3
InChIKeyIOEYKKJPHHUUIR-UHFFFAOYSA-N
MW205.75 g/mol
LogP2.22
Rot. Bonds4

About N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine

N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine (PubChem CID 103067641) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine
PubChem CID103067641
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC NameN-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine
SMILESC=C(CCl)CN(C)C1CCSC1
InChIInChI=1S/C9H16ClNS/c1-8(5-10)6-11(2)9-3-4-12-7-9/h9H,1,3-7H2,2H3
InChIKeyIOEYKKJPHHUUIR-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'}

Analyze N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-Chloroethyl)-2-methyl-3-prop-2-enyl-1,3-thiazolidine
CID 175452692
N-(3-chloropropyl)-N-methylthiolan-3-amine
CID 61289342
N-(3-chloro-2-methylpropyl)-N-methylthiolan-3-amine
CID 64230766
N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine
CID 77051739
2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine
CID 103066320
2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine
CID 103066325
N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 103067668
4-[2-(Chloromethyl)prop-2-enyl]-3-methylthiomorpholine
CID 103067875
2-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 103067949
N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 103067950
2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)prop-2-en-1-amine
CID 103067951
4-[2-(Chloromethyl)prop-2-enyl]-2,3-dimethylthiomorpholine
CID 103067971

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine (CID 103067641) is N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine is C=C(CCl)CN(C)C1CCSC1.
What is the InChIKey of N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine?
The InChIKey is IOEYKKJPHHUUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-8(5-10)6-11(2)9-3-4-12-7-9/h9H,1,3-7H2,2H3.
What are the key properties of N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine?
N-[2-(chloromethyl)prop-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-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 103067641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).