(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol

C8H17NOS — CID 11241304

IUPAC(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol
SMILESCC(C)SC[C@H]1CNC[C@@H]1O
InChIInChI=1S/C8H17NOS/c1-6(2)11-5-7-3-9-4-8(7)10/h6-10H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyZXNVGMZCHUVTQB-SFYZADRCSA-N
MW175.30 g/mol
LogP0.71
Rot. Bonds3

About (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol

(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 11241304) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID11241304
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol
SMILESCC(C)SC[C@H]1CNC[C@@H]1O
InChIInChI=1S/C8H17NOS/c1-6(2)11-5-7-3-9-4-8(7)10/h6-10H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyZXNVGMZCHUVTQB-SFYZADRCSA-N
XLogP0.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol
CID 140545342
(3S,4R)-1-ethyl-4-(2-fluoroethylsulfanylmethyl)pyrrolidin-3-ol
CID 145736765
4-Fluoro-4-(methylsulfanylmethyl)pyrrolidin-3-ol
CID 129993289
1-Fluoro-3-[(4-methylthiolan-3-yl)amino]propan-2-ol
CID 165596858
(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
CID 11241303
(3R,4S)-4-(butylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
CID 11264609
(3R,4S)-4-((Butylthio)methyl)pyrrolidin-3-ol
CID 11264610
(3R,4S)-4-(ethylsulfanylmethyl)pyrrolidin-3-ol
CID 11310118
(3R,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
CID 11389779
(3R,4S)-4-((Methylthio)methyl)pyrrolidin-3-ol
CID 11389780
(3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol
CID 11435786
(3R,4S)-4-(cyclohexylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
CID 11482135

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol (CID 11241304) is (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol is CC(C)SC[C@H]1CNC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is ZXNVGMZCHUVTQB-SFYZADRCSA-N. The full InChI is InChI=1S/C8H17NOS/c1-6(2)11-5-7-3-9-4-8(7)10/h6-10H,3-5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol?
(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 175.30 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 11241304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).