N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine

C13H28N2S2 — CID 18723538

IUPACN-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)CC1CN(C)CC1C(SC)SC
InChIInChI=1S/C13H28N2S2/c1-6-15(7-2)9-11-8-14(3)10-12(11)13(16-4)17-5/h11-13H,6-10H2,1-5H3
InChIKeyFUYYTOFVZDBXGS-UHFFFAOYSA-N
MW276.51 g/mol
LogP2.56
Rot. Bonds7

About N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine

N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine (PubChem CID 18723538) has the molecular formula C13H28N2S2 and a molecular weight of 276.51 g/mol. Its IUPAC name is N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine
PubChem CID18723538
Molecular FormulaC13H28N2S2
Molecular Weight276.51 g/mol
Exact Mass276.17
IUPAC NameN-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)CC1CN(C)CC1C(SC)SC
InChIInChI=1S/C13H28N2S2/c1-6-15(7-2)9-11-8-14(3)10-12(11)13(16-4)17-5/h11-13H,6-10H2,1-5H3
InChIKeyFUYYTOFVZDBXGS-UHFFFAOYSA-N
XLogP2.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-(3-methylsulfanylpropyl)pyrrolidine
CID 10397262
3-Methyl-4-(methylsulfanylmethyl)-1-propan-2-ylpyrrolidine
CID 89385847
N-methyl-N-(3-methylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 118585045
1-(2-Methylpropyl)-3-methylsulfanylpyrrolidine
CID 123160143
1-Methyl-3-(propan-2-ylsulfanylmethyl)pyrrolidine
CID 137430058
1-(2-butylsulfanyl-1-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine
CID 138509343
(3R,4R)-1,3-dimethyl-4-(methylsulfanylmethyl)pyrrolidine
CID 139421202
1,3-Dimethyl-4-propylsulfanylpyrrolidine
CID 143486623
Ethane;1-methyl-3-(methylsulfanylmethyl)pyrrolidine
CID 144624385
3-(Ethylsulfanylmethyl)-1-methylpyrrolidine
CID 145595922
3-Ethyl-5-propan-2-yl-1,3-thiazolidine
CID 156331990
1-(3-Methylbutyl)-3-(propan-2-ylsulfanylmethyl)pyrrolidine
CID 168138585

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine (CID 18723538) is N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine is CCN(CC)CC1CN(C)CC1C(SC)SC.
What is the InChIKey of N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine?
The InChIKey is FUYYTOFVZDBXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S2/c1-6-15(7-2)9-11-8-14(3)10-12(11)13(16-4)17-5/h11-13H,6-10H2,1-5H3.
What are the key properties of N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine?
N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine has a molecular weight of 276.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[bis(methylsulfanyl)methyl]-1-methylpyrrolidin-3-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 18723538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).