(3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol

C10H21NOS — CID 140507736

IUPAC(3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol
SMILESCCCCSC[C@H]1CN(C)C[C@@H]1O
InChIInChI=1S/C10H21NOS/c1-3-4-5-13-8-9-6-11(2)7-10(9)12/h9-10,12H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyWIKFWOVARCBFGE-ZJUUUORDSA-N
MW203.35 g/mol
LogP1.44
Rot. Bonds5

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

(3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol (PubChem CID 140507736) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is (3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol
PubChem CID140507736
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Name(3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol
SMILESCCCCSC[C@H]1CN(C)C[C@@H]1O
InChIInChI=1S/C10H21NOS/c1-3-4-5-13-8-9-6-11(2)7-10(9)12/h9-10,12H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyWIKFWOVARCBFGE-ZJUUUORDSA-N
XLogP1.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
CID 11241303
(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol
CID 11241304
(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-(propylsulfanylmethyl)pyrrolidin-3-ol
CID 11435786
[(4R)-3-methyl-2-(2-methylpropyl)-1,3-thiazolidin-4-yl]methanol
CID 15052279
4-(Ethylsulfanylmethyl)pyrrolidin-3-ol
CID 54238663
1-(2-Hydroxyethylsulfanyl)-3-pyrrolidin-1-ylpropan-2-ol
CID 54465529
1-Methylsulfanyl-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 70630941

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol (CID 140507736) is (3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol is CCCCSC[C@H]1CN(C)C[C@@H]1O.
What is the InChIKey of (3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
The InChIKey is WIKFWOVARCBFGE-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H21NOS/c1-3-4-5-13-8-9-6-11(2)7-10(9)12/h9-10,12H,3-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
(3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol has a molecular weight of 203.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 140507736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).