(2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol

C10H21NO3S — CID 122643737

IUPAC(2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol
SMILESCC(CO)CSC1CCN(CCO)[C@H]1O
InChIInChI=1S/C10H21NO3S/c1-8(6-13)7-15-9-2-3-11(4-5-12)10(9)14/h8-10,12-14H,2-7H2,1H3/t8?,9?,10-/m0/s1
InChIKeyBZXSKIKHZYOLIE-RTBKNWGFSA-N
MW235.35 g/mol
LogP-0.27
Rot. Bonds6

About (2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol

(2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol (PubChem CID 122643737) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is (2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol
PubChem CID122643737
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name(2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol
SMILESCC(CO)CSC1CCN(CCO)[C@H]1O
InChIInChI=1S/C10H21NO3S/c1-8(6-13)7-15-9-2-3-11(4-5-12)10(9)14/h8-10,12-14H,2-7H2,1H3/t8?,9?,10-/m0/s1
InChIKeyBZXSKIKHZYOLIE-RTBKNWGFSA-N
XLogP-0.27
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(4R)-3-methyl-2-(2-methylpropyl)-1,3-thiazolidin-4-yl]methanol
CID 15052279
1-Tert-butyl-4-(2,2-dimethylpropylsulfanyl)pyrrolidin-2-ol
CID 129167683
(3R,4S)-1-methyl-4-(propylsulfanylmethyl)pyrrolidin-3-ol
CID 140507735
(3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol
CID 140507736
(3R,4S)-4-(ethylsulfanylmethyl)-1-methylpyrrolidin-3-ol
CID 140507737
(3R,4S)-1-methyl-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol
CID 140507742
(3S,4R)-4-(ethylsulfanylmethyl)-1-methylpyrrolidin-3-ol
CID 140545349
(3S,4R)-1-methyl-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol
CID 140545350
(3S,4R)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol
CID 140545352
(3S,4R)-1-methyl-4-(propylsulfanylmethyl)pyrrolidin-3-ol
CID 140545356
(3S,4R)-4-(2-hydroxyethylsulfanylmethyl)-1-methylpyrrolidin-3-ol
CID 140545358
(3S,4R)-1-ethyl-4-(methylsulfanylmethyl)pyrrolidin-3-ol
CID 145736755

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol?
The IUPAC name of (2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol (CID 122643737) is (2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol.
What is the SMILES notation for (2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol?
The canonical SMILES for (2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol is CC(CO)CSC1CCN(CCO)[C@H]1O.
What is the InChIKey of (2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol?
The InChIKey is BZXSKIKHZYOLIE-RTBKNWGFSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-8(6-13)7-15-9-2-3-11(4-5-12)10(9)14/h8-10,12-14H,2-7H2,1H3/t8?,9?,10-/m0/s1.
What are the key properties of (2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol?
(2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol has a molecular weight of 235.35 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol is sourced from PubChem (CID 122643737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).