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

C8H18ClNOS — CID 11241303

IUPAC(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
SMILESCC(C)SC[C@H]1CNC[C@@H]1O.Cl
InChIInChI=1S/C8H17NOS.ClH/c1-6(2)11-5-7-3-9-4-8(7)10;/h6-10H,3-5H2,1-2H3;1H/t7-,8+;/m1./s1
InChIKeyPAARHLHXOKFZNL-WLYNEOFISA-N
MW211.76 g/mol
LogP1.13
Rot. Bonds3

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

(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride (PubChem CID 11241303) has the molecular formula C8H18ClNOS and a molecular weight of 211.76 g/mol. Its IUPAC name is (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
PubChem CID11241303
Molecular FormulaC8H18ClNOS
Molecular Weight211.76 g/mol
Exact Mass211.08
IUPAC Name(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
SMILESCC(C)SC[C@H]1CNC[C@@H]1O.Cl
InChIInChI=1S/C8H17NOS.ClH/c1-6(2)11-5-7-3-9-4-8(7)10;/h6-10H,3-5H2,1-2H3;1H/t7-,8+;/m1./s1
InChIKeyPAARHLHXOKFZNL-WLYNEOFISA-N
XLogP1.13
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.76
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride?
The IUPAC name of (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride (CID 11241303) is (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride is CC(C)SC[C@H]1CNC[C@@H]1O.Cl.
What is the InChIKey of (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride?
The InChIKey is PAARHLHXOKFZNL-WLYNEOFISA-N. The full InChI is InChI=1S/C8H17NOS.ClH/c1-6(2)11-5-7-3-9-4-8(7)10;/h6-10H,3-5H2,1-2H3;1H/t7-,8+;/m1./s1.
What are the key properties of (3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride?
(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride has a molecular weight of 211.76 g/mol, XLogP of 1.13, 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;hydrochloride is sourced from PubChem (CID 11241303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).