3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane

C23H43NS — CID 153395711

IUPAC3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane
SMILESCCC.CCC.CCCc1ccc(CN2CCC(CSCC)C2)cc1
InChIInChI=1S/C17H27NS.2C3H8/c1-3-5-15-6-8-16(9-7-15)12-18-11-10-17(13-18)14-19-4-2;2*1-3-2/h6-9,17H,3-5,10-14H2,1-2H3;2*3H2,1-2H3
InChIKeySZCRSKQRWCTNHY-UHFFFAOYSA-N
MW365.67 g/mol
LogP7.05
Rot. Bonds7

About 3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane

3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane (PubChem CID 153395711) has the molecular formula C23H43NS and a molecular weight of 365.67 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane
PubChem CID153395711
Molecular FormulaC23H43NS
Molecular Weight365.67 g/mol
Exact Mass365.31
IUPAC Name3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane
SMILESCCC.CCC.CCCc1ccc(CN2CCC(CSCC)C2)cc1
InChIInChI=1S/C17H27NS.2C3H8/c1-3-5-15-6-8-16(9-7-15)12-18-11-10-17(13-18)14-19-4-2;2*1-3-2/h6-9,17H,3-5,10-14H2,1-2H3;2*3H2,1-2H3
InChIKeySZCRSKQRWCTNHY-UHFFFAOYSA-N
XLogP7.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.67
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane?
The IUPAC name of 3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane (CID 153395711) is 3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane.
What is the SMILES notation for 3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane?
The canonical SMILES for 3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane is CCC.CCC.CCCc1ccc(CN2CCC(CSCC)C2)cc1.
What is the InChIKey of 3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane?
The InChIKey is SZCRSKQRWCTNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS.2C3H8/c1-3-5-15-6-8-16(9-7-15)12-18-11-10-17(13-18)14-19-4-2;2*1-3-2/h6-9,17H,3-5,10-14H2,1-2H3;2*3H2,1-2H3.
What are the key properties of 3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane?
3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane has a molecular weight of 365.67 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)-1-[(4-propylphenyl)methyl]pyrrolidine;propane is sourced from PubChem (CID 153395711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).