9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol

C15H31NO2S — CID 103541661

IUPAC9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol
SMILESCOC1CN(CCCCCCCCCS)CC1OC
InChIInChI=1S/C15H31NO2S/c1-17-14-12-16(13-15(14)18-2)10-8-6-4-3-5-7-9-11-19/h14-15,19H,3-13H2,1-2H3
InChIKeyWXAUARLETROJDZ-UHFFFAOYSA-N
MW289.49 g/mol
LogP2.99
Rot. Bonds11

About 9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol

9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol (PubChem CID 103541661) has the molecular formula C15H31NO2S and a molecular weight of 289.49 g/mol. Its IUPAC name is 9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol.

Molecular Properties

Compound Name9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol
PubChem CID103541661
Molecular FormulaC15H31NO2S
Molecular Weight289.49 g/mol
Exact Mass289.21
IUPAC Name9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol
SMILESCOC1CN(CCCCCCCCCS)CC1OC
InChIInChI=1S/C15H31NO2S/c1-17-14-12-16(13-15(14)18-2)10-8-6-4-3-5-7-9-11-19/h14-15,19H,3-13H2,1-2H3
InChIKeyWXAUARLETROJDZ-UHFFFAOYSA-N
XLogP2.99
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methoxypyrrolidin-1-yl)hexane-1-thiol
CID 103541634
3-(3,4-dimethoxypyrrolidin-1-yl)propan-1-amine
CID 103531206
4-(3,4-dimethoxypyrrolidin-1-yl)-N-propylbutan-1-amine
CID 103539930
(3S,4S)-1-(2-bromoethyl)-3,4-dimethoxypyrrolidine
CID 57053898
9-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)nonane-1-thiol
CID 105344264
4-(3,4-dimethoxypyrrolidin-1-yl)-N-(2-methoxyethyl)butan-1-amine
CID 103540134
(3S,4S)-1-(2-chloroethyl)-3,4-dimethoxypyrrolidine;hydrochloride
CID 69418658
6-[3-(methoxymethyl)piperidin-1-yl]hexane-1-thiol
CID 106590054
9-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]nonane-1-thiol
CID 105344263
2-[2-(3,4-dimethoxypyrrolidin-1-yl)ethoxy]ethanol
CID 103536895
7-(4-methylpiperazin-1-yl)heptane-1-thiol
CID 144712055
2-(3-methoxy-4-methylpiperidin-1-yl)ethanethiol
CID 102969172

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol?
The IUPAC name of 9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol (CID 103541661) is 9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol.
What is the SMILES notation for 9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol?
The canonical SMILES for 9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol is COC1CN(CCCCCCCCCS)CC1OC.
What is the InChIKey of 9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol?
The InChIKey is WXAUARLETROJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-17-14-12-16(13-15(14)18-2)10-8-6-4-3-5-7-9-11-19/h14-15,19H,3-13H2,1-2H3.
What are the key properties of 9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol?
9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol has a molecular weight of 289.49 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol is sourced from PubChem (CID 103541661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).