2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol

C11H23NOS — CID 103541631

IUPAC2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol
SMILESCOC1CCN(CC(CS)C(C)C)C1
InChIInChI=1S/C11H23NOS/c1-9(2)10(8-14)6-12-5-4-11(7-12)13-3/h9-11,14H,4-8H2,1-3H3
InChIKeyRGQRFMJIBRPDJT-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.91
Rot. Bonds5

About 2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol

2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol (PubChem CID 103541631) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol.

Molecular Properties

Compound Name2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol
PubChem CID103541631
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol
SMILESCOC1CCN(CC(CS)C(C)C)C1
InChIInChI=1S/C11H23NOS/c1-9(2)10(8-14)6-12-5-4-11(7-12)13-3/h9-11,14H,4-8H2,1-3H3
InChIKeyRGQRFMJIBRPDJT-UHFFFAOYSA-N
XLogP1.91
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.91
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

(3R)-1-(2,2-difluoroethyl)-3-methoxypyrrolidine;hydrochloride
CID 130670186
2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol
CID 114802743
1-(3-methoxypyrrolidin-1-yl)pentan-2-ol
CID 103537643
6-(3-methoxypyrrolidin-1-yl)hexane-1-thiol
CID 103541634
1-(3-methoxypyrrolidin-1-yl)-N-methylbutan-2-amine
CID 103532310
(3R)-1-(cyclopentylmethyl)-3-methoxypyrrolidine
CID 126986050
1-(3-methoxypyrrolidin-1-yl)-3-(2-methylpropylamino)propan-2-ol
CID 103532073
5-(3-methoxypyrrolidin-1-yl)pentan-2-amine
CID 103532229
6-(3-methoxypyrrolidin-1-yl)hexan-2-amine
CID 103532346
1-(3-methoxypyrrolidin-1-yl)-4,4-dimethylpentan-3-ol
CID 103539229
3-(3-methoxypyrrolidin-1-yl)-2-(methylamino)propanamide
CID 103538030
1-(3-methoxypiperidin-1-yl)-3,3-dimethylbutan-2-ol
CID 102966089

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol?
The IUPAC name of 2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol (CID 103541631) is 2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol.
What is the SMILES notation for 2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol?
The canonical SMILES for 2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol is COC1CCN(CC(CS)C(C)C)C1.
What is the InChIKey of 2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol?
The InChIKey is RGQRFMJIBRPDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-9(2)10(8-14)6-12-5-4-11(7-12)13-3/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol?
2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol has a molecular weight of 217.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol is sourced from PubChem (CID 103541631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).