(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol

C19H23NS — CID 101430325

IUPAC(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol
SMILESS[C@@H](Cc1ccccc1)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C19H23NS/c21-19(14-16-8-3-1-4-9-16)18-12-7-13-20(18)15-17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2/t18-,19-/m0/s1
InChIKeyRZSGGUIWAFZHFU-OALUTQOASA-N
MW297.47 g/mol
LogP4.19
Rot. Bonds5

About (1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol

(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol (PubChem CID 101430325) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is (1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol.

Molecular Properties

Compound Name(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol
PubChem CID101430325
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol
SMILESS[C@@H](Cc1ccccc1)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C19H23NS/c21-19(14-16-8-3-1-4-9-16)18-12-7-13-20(18)15-17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2/t18-,19-/m0/s1
InChIKeyRZSGGUIWAFZHFU-OALUTQOASA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-benzyl-2-(dimethoxymethyl)pyrrolidine
CID 11715624
(1-benzylpyrrolidin-2-yl)methanediol;hydrochloride
CID 22235333
2-(1-benzylpyrrolidin-2-yl)-2-cyclopentylethanamine
CID 82378997
(1-benzylpiperidin-2-yl)-phenylmethanol
CID 14816704
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
2-(1-benzylpiperidin-2-yl)propan-1-amine
CID 82390227
2-amino-2-(1-benzylpiperidin-2-yl)ethanol
CID 83982295
(2R)-1-benzylpiperidin-2-amine
CID 97050484
1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane
CID 123575402
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
[(2R)-1-benzylpiperidin-2-yl]-hydroxymethanesulfonic acid;tungsten
CID 59075959
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol?
The IUPAC name of (1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol (CID 101430325) is (1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol.
What is the SMILES notation for (1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol?
The canonical SMILES for (1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol is S[C@@H](Cc1ccccc1)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of (1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol?
The InChIKey is RZSGGUIWAFZHFU-OALUTQOASA-N. The full InChI is InChI=1S/C19H23NS/c21-19(14-16-8-3-1-4-9-16)18-12-7-13-20(18)15-17-10-5-2-6-11-17/h1-6,8-11,18-19,21H,7,12-15H2/t18-,19-/m0/s1.
What are the key properties of (1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol?
(1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol has a molecular weight of 297.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-1-benzylpyrrolidin-2-yl]-2-phenylethanethiol is sourced from PubChem (CID 101430325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).