[3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol

C10H21NOS — CID 171799973

IUPAC[3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol
SMILESCC(C)CCOC1CCN(CS)C1
InChIInChI=1S/C10H21NOS/c1-9(2)4-6-12-10-3-5-11(7-10)8-13/h9-10,13H,3-8H2,1-2H3
InChIKeyHIRWBORGPVLWGA-UHFFFAOYSA-N
MW203.35 g/mol
LogP2.01
Rot. Bonds5

About [3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol

[3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol (PubChem CID 171799973) has the molecular formula C10H21NOS and a molecular weight of 203.35 g/mol. Its IUPAC name is [3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol.

Molecular Properties

Compound Name[3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol
PubChem CID171799973
Molecular FormulaC10H21NOS
Molecular Weight203.35 g/mol
Exact Mass203.13
IUPAC Name[3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol
SMILESCC(C)CCOC1CCN(CS)C1
InChIInChI=1S/C10H21NOS/c1-9(2)4-6-12-10-3-5-11(7-10)8-13/h9-10,13H,3-8H2,1-2H3
InChIKeyHIRWBORGPVLWGA-UHFFFAOYSA-N
XLogP2.01
TPSA12.47 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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2-Methoxyethyl)pyrrolidin-3-yl]methanethiol
CID 20622922
(3R)-1-methyl-3-(2-methylpropoxy)pyrrolidine
CID 58134256
(3S)-1-methyl-3-(2-methylpropoxy)pyrrolidine
CID 58134484
3-Methoxy-1-(2-methylbutyl)pyrrolidine
CID 59491014
(3R)-3-methyl-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 67962555
(3S)-3-methyl-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 67962556
3-Methoxy-1-(3-methylbutyl)pyrrolidine
CID 68103658
1-Tert-butyl-3-(3-methylbutoxy)pyrrolidine
CID 68267505
(4R)-3-butoxy-4-(butoxymethyl)-1-methylpyrrolidine
CID 68361560
3-Methyl-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 77439338
1-Ethyl-3-methoxy-4-methylpyrrolidine
CID 91075489
3-(3-Methylbutoxy)-1-propan-2-ylpyrrolidine
CID 118298986

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol?
The IUPAC name of [3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol (CID 171799973) is [3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol.
What is the SMILES notation for [3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol?
The canonical SMILES for [3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol is CC(C)CCOC1CCN(CS)C1.
What is the InChIKey of [3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol?
The InChIKey is HIRWBORGPVLWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS/c1-9(2)4-6-12-10-3-5-11(7-10)8-13/h9-10,13H,3-8H2,1-2H3.
What are the key properties of [3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol?
[3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol has a molecular weight of 203.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylbutoxy)pyrrolidin-1-yl]methanethiol is sourced from PubChem (CID 171799973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).