2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine

C10H20ClNS — CID 103066320

IUPAC2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine
SMILESC=C(CCl)CSCCN(CC)CC
InChIInChI=1S/C10H20ClNS/c1-4-12(5-2)6-7-13-9-10(3)8-11/h3-9H2,1-2H3
InChIKeyGIODVJMKKMRIRI-UHFFFAOYSA-N
MW221.80 g/mol
LogP2.86
Rot. Bonds8

About 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine

2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine (PubChem CID 103066320) has the molecular formula C10H20ClNS and a molecular weight of 221.80 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine
PubChem CID103066320
Molecular FormulaC10H20ClNS
Molecular Weight221.80 g/mol
Exact Mass221.10
IUPAC Name2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine
SMILESC=C(CCl)CSCCN(CC)CC
InChIInChI=1S/C10H20ClNS/c1-4-12(5-2)6-7-13-9-10(3)8-11/h3-9H2,1-2H3
InChIKeyGIODVJMKKMRIRI-UHFFFAOYSA-N
XLogP2.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.80
LogP ≤ 52.86
H-Bond Donors ≤ 50
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'}

Analyze 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine 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

2-(3-chloropropylsulfanyl)-N,N-diethylethanamine
CID 14914971
2-(3-chloro-2-methylpropyl)sulfanyl-N,N-diethylethanamine
CID 65671775
2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-dimethylethanamine
CID 103066325
N-[2-(chloromethyl)prop-2-enyl]-N-methylthiolan-3-amine
CID 103067641
4-[2-(Chloromethyl)prop-2-enyl]-1,4-thiazepane
CID 103067697
4-[2-(Chloromethyl)prop-2-enyl]-3-methylthiomorpholine
CID 103067875
4-[2-(Chloromethyl)prop-2-enyl]-2,6-dimethylthiomorpholine
CID 103067877
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-methylthiomorpholine
CID 103067968
4-[2-(Chloromethyl)prop-2-enyl]-2,3-dimethylthiomorpholine
CID 103067971

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine (CID 103066320) is 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine is C=C(CCl)CSCCN(CC)CC.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine?
The InChIKey is GIODVJMKKMRIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNS/c1-4-12(5-2)6-7-13-9-10(3)8-11/h3-9H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine?
2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine has a molecular weight of 221.80 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enylsulfanyl]-N,N-diethylethanamine is sourced from PubChem (CID 103066320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).