(1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol

C15H23NS — CID 23249782

IUPAC(1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol
SMILESCC(C)[C@@H]([C@H](S)c1ccccc1)N1CCCC1
InChIInChI=1S/C15H23NS/c1-12(2)14(16-10-6-7-11-16)15(17)13-8-4-3-5-9-13/h3-5,8-9,12,14-15,17H,6-7,10-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyMSXWJZQWBJKSKG-LSDHHAIUSA-N
MW249.42 g/mol
LogP3.78
Rot. Bonds4

About (1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol

(1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol (PubChem CID 23249782) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is (1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol.

Molecular Properties

Compound Name(1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol
PubChem CID23249782
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name(1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol
SMILESCC(C)[C@@H]([C@H](S)c1ccccc1)N1CCCC1
InChIInChI=1S/C15H23NS/c1-12(2)14(16-10-6-7-11-16)15(17)13-8-4-3-5-9-13/h3-5,8-9,12,14-15,17H,6-7,10-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyMSXWJZQWBJKSKG-LSDHHAIUSA-N
XLogP3.78
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol?
The IUPAC name of (1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol (CID 23249782) is (1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol.
What is the SMILES notation for (1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol?
The canonical SMILES for (1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol is CC(C)[C@@H]([C@H](S)c1ccccc1)N1CCCC1.
What is the InChIKey of (1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol?
The InChIKey is MSXWJZQWBJKSKG-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H23NS/c1-12(2)14(16-10-6-7-11-16)15(17)13-8-4-3-5-9-13/h3-5,8-9,12,14-15,17H,6-7,10-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol?
(1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol has a molecular weight of 249.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol is sourced from PubChem (CID 23249782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).