(4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol

C9H19NO2S — CID 118252721

IUPAC(4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol
SMILESOCCCCSC[C@H]1CNCC1O
InChIInChI=1S/C9H19NO2S/c11-3-1-2-4-13-7-8-5-10-6-9(8)12/h8-12H,1-7H2/t8-,9?/m1/s1
InChIKeyULBRLTBNLRHNJO-VEDVMXKPSA-N
MW205.32 g/mol
LogP0.07
Rot. Bonds6

About (4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol

(4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 118252721) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID118252721
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol
SMILESOCCCCSC[C@H]1CNCC1O
InChIInChI=1S/C9H19NO2S/c11-3-1-2-4-13-7-8-5-10-6-9(8)12/h8-12H,1-7H2/t8-,9?/m1/s1
InChIKeyULBRLTBNLRHNJO-VEDVMXKPSA-N
XLogP0.07
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.07
H-Bond Donors ≤ 53
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 (4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol (CID 118252721) is (4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol is OCCCCSC[C@H]1CNCC1O.
What is the InChIKey of (4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is ULBRLTBNLRHNJO-VEDVMXKPSA-N. The full InChI is InChI=1S/C9H19NO2S/c11-3-1-2-4-13-7-8-5-10-6-9(8)12/h8-12H,1-7H2/t8-,9?/m1/s1.
What are the key properties of (4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol?
(4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 205.32 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxybutylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 118252721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).