(3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol

C8H17NO2S — CID 140545358

IUPAC(3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](CSCCO)[C@H](O)C1
InChIInChI=1S/C8H17NO2S/c1-9-4-7(8(11)5-9)6-12-3-2-10/h7-8,10-11H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyBWUKYKJGSJWVDM-JGVFFNPUSA-N
MW191.30 g/mol
LogP-0.37
Rot. Bonds4

About (3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol

(3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol (PubChem CID 140545358) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is (3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol
PubChem CID140545358
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name(3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](CSCCO)[C@H](O)C1
InChIInChI=1S/C8H17NO2S/c1-9-4-7(8(11)5-9)6-12-3-2-10/h7-8,10-11H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyBWUKYKJGSJWVDM-JGVFFNPUSA-N
XLogP-0.37
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol (CID 140545358) is (3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol is CN1C[C@@H](CSCCO)[C@H](O)C1.
What is the InChIKey of (3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
The InChIKey is BWUKYKJGSJWVDM-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-9-4-7(8(11)5-9)6-12-3-2-10/h7-8,10-11H,2-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of (3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
(3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol has a molecular weight of 191.30 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 140545358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).