[1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol

C9H19NOS — CID 115648495

IUPAC[1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol
SMILESCCSCCN1CCC(CO)C1
InChIInChI=1S/C9H19NOS/c1-2-12-6-5-10-4-3-9(7-10)8-11/h9,11H,2-8H2,1H3
InChIKeyMDCVDFGTYXJWCF-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.05
Rot. Bonds5

About [1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol

[1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol (PubChem CID 115648495) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is [1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol
PubChem CID115648495
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name[1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol
SMILESCCSCCN1CCC(CO)C1
InChIInChI=1S/C9H19NOS/c1-2-12-6-5-10-4-3-9(7-10)8-11/h9,11H,2-8H2,1H3
InChIKeyMDCVDFGTYXJWCF-UHFFFAOYSA-N
XLogP1.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.05
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

[1-[2-(Trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methanol
CID 116617465
[1-(2-Sulfanylethyl)pyrrolidin-3-yl]methanol
CID 112629441
(2S)-1-(2-hydroxyethyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpyrrolidin-2-ol
CID 122643737
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

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol (CID 115648495) is [1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol is CCSCCN1CCC(CO)C1.
What is the InChIKey of [1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol?
The InChIKey is MDCVDFGTYXJWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-2-12-6-5-10-4-3-9(7-10)8-11/h9,11H,2-8H2,1H3.
What are the key properties of [1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol?
[1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol has a molecular weight of 189.32 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylsulfanylethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 115648495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).