(3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol

C13H19NOS — CID 54391505

IUPAC(3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol
SMILESCCN1C[C@H](Sc2ccc(C)cc2)[C@@H](O)C1
InChIInChI=1S/C13H19NOS/c1-3-14-8-12(15)13(9-14)16-11-6-4-10(2)5-7-11/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyVGYWFLKAVRIHRI-STQMWFEESA-N
MW237.37 g/mol
LogP2.15
Rot. Bonds3

About (3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol

(3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol (PubChem CID 54391505) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is (3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol
PubChem CID54391505
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name(3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol
SMILESCCN1C[C@H](Sc2ccc(C)cc2)[C@@H](O)C1
InChIInChI=1S/C13H19NOS/c1-3-14-8-12(15)13(9-14)16-11-6-4-10(2)5-7-11/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyVGYWFLKAVRIHRI-STQMWFEESA-N
XLogP2.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol (CID 54391505) is (3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol is CCN1C[C@H](Sc2ccc(C)cc2)[C@@H](O)C1.
What is the InChIKey of (3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol?
The InChIKey is VGYWFLKAVRIHRI-STQMWFEESA-N. The full InChI is InChI=1S/C13H19NOS/c1-3-14-8-12(15)13(9-14)16-11-6-4-10(2)5-7-11/h4-7,12-13,15H,3,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol?
(3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol has a molecular weight of 237.37 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-ethyl-4-(4-methylphenyl)sulfanylpyrrolidin-3-ol is sourced from PubChem (CID 54391505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).