1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine

C14H29NS — CID 167480217

IUPAC1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine
SMILESCC(C)CCN1CCC(CCSC(C)C)C1
InChIInChI=1S/C14H29NS/c1-12(2)5-8-15-9-6-14(11-15)7-10-16-13(3)4/h12-14H,5-11H2,1-4H3
InChIKeyNPDNUMPBFFWMNV-UHFFFAOYSA-N
MW243.46 g/mol
LogP3.89
Rot. Bonds7

About 1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine

1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine (PubChem CID 167480217) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine
PubChem CID167480217
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine
SMILESCC(C)CCN1CCC(CCSC(C)C)C1
InChIInChI=1S/C14H29NS/c1-12(2)5-8-15-9-6-14(11-15)7-10-16-13(3)4/h12-14H,5-11H2,1-4H3
InChIKeyNPDNUMPBFFWMNV-UHFFFAOYSA-N
XLogP3.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine?
The IUPAC name of 1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine (CID 167480217) is 1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine.
What is the SMILES notation for 1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine?
The canonical SMILES for 1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine is CC(C)CCN1CCC(CCSC(C)C)C1.
What is the InChIKey of 1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine?
The InChIKey is NPDNUMPBFFWMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-12(2)5-8-15-9-6-14(11-15)7-10-16-13(3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of 1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine?
1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine has a molecular weight of 243.46 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(2-propan-2-ylsulfanylethyl)pyrrolidine is sourced from PubChem (CID 167480217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).