3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine

C10H20ClNS — CID 114800524

IUPAC3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine
SMILESCSCCCN1CCC(CCCl)C1
InChIInChI=1S/C10H20ClNS/c1-13-8-2-6-12-7-4-10(9-12)3-5-11/h10H,2-9H2,1H3
InChIKeyNZOOVBOAIAAYFN-UHFFFAOYSA-N
MW221.80 g/mol
LogP2.69
Rot. Bonds6

About 3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine

3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine (PubChem CID 114800524) has the molecular formula C10H20ClNS and a molecular weight of 221.80 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine
PubChem CID114800524
Molecular FormulaC10H20ClNS
Molecular Weight221.80 g/mol
Exact Mass221.10
IUPAC Name3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine
SMILESCSCCCN1CCC(CCCl)C1
InChIInChI=1S/C10H20ClNS/c1-13-8-2-6-12-7-4-10(9-12)3-5-11/h10H,2-9H2,1H3
InChIKeyNZOOVBOAIAAYFN-UHFFFAOYSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.80
LogP ≤ 52.69
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'}

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Related Compounds

3-[3-(2-chloroethyl)pyrrolidin-1-yl]-N,N-dimethylpropan-1-amine
CID 114800653
1,3-bis(2-chloroethyl)pyrrolidine;hydrochloride
CID 69446979
N-[[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 63965430
3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine
CID 114800614
3-[3-(2-chloroethyl)pyrrolidin-1-yl]propanenitrile
CID 12612443
2-methyl-N-[[1-(5-methylsulfanylpentyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 114127667
3-(2-chloroethyl)-1-(3-methoxy-3-methylbutyl)pyrrolidine
CID 103037292
1-[3-[3-(2-chloroethyl)pyrrolidin-1-yl]propyl]imidazole
CID 114800577
N-methyl-1-(3-methylsulfanylpropyl)piperidin-4-amine
CID 63965650
1-(2-butoxyethyl)-3-(2-chloroethyl)piperidine
CID 63388194
3-(2-chloroethyl)-1-[2-(3-methoxypropoxy)ethyl]piperidine
CID 103183960
3-butyl-1-hexylpyrrolidine
CID 171570679

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine?
The IUPAC name of 3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine (CID 114800524) is 3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine is CSCCCN1CCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine?
The InChIKey is NZOOVBOAIAAYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNS/c1-13-8-2-6-12-7-4-10(9-12)3-5-11/h10H,2-9H2,1H3.
What are the key properties of 3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine?
3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine has a molecular weight of 221.80 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(3-methylsulfanylpropyl)pyrrolidine is sourced from PubChem (CID 114800524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).