2-(methoxymethyl)pyrrolidine-1-carbothialdehyde

C7H13NOS — CID 74397654

IUPAC2-(methoxymethyl)pyrrolidine-1-carbothialdehyde
SMILESCOCC1CCCN1C=S
InChIInChI=1S/C7H13NOS/c1-9-5-7-3-2-4-8(7)6-10/h6-7H,2-5H2,1H3
InChIKeyXYARFXVTCVJCLC-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.05
Rot. Bonds3

About 2-(methoxymethyl)pyrrolidine-1-carbothialdehyde

2-(methoxymethyl)pyrrolidine-1-carbothialdehyde (PubChem CID 74397654) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 2-(methoxymethyl)pyrrolidine-1-carbothialdehyde.

Molecular Properties

Compound Name2-(methoxymethyl)pyrrolidine-1-carbothialdehyde
PubChem CID74397654
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name2-(methoxymethyl)pyrrolidine-1-carbothialdehyde
SMILESCOCC1CCCN1C=S
InChIInChI=1S/C7H13NOS/c1-9-5-7-3-2-4-8(7)6-10/h6-7H,2-5H2,1H3
InChIKeyXYARFXVTCVJCLC-UHFFFAOYSA-N
XLogP1.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-ethyl-2-(methoxymethyl)pyrrolidine
CID 59678139
1-(3-bromopropyl)-2-(methoxymethyl)pyrrolidine
CID 165463199
(E)-N,N'-bis[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentane-1,5-diimine
CID 10892701
(2S)-1-(cyclopropylmethyl)-2-(methoxymethyl)pyrrolidine
CID 142484052
(2R)-2-(methoxymethyl)-1-(methylsulfanylmethyl)pyrrolidine
CID 134386635
2-(methoxymethyl)-1-(oxetan-3-yl)pyrrolidine
CID 147106850
cyclohexyl-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110869949
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
(2R)-2-(methoxymethyl)pyrrolidine-1-sulfonamide
CID 126742603
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
(2R)-2-(methoxymethyl)-1-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]pyrrolidine
CID 102461490
6-(methoxymethyl)-1-methylpiperidine-2-thione
CID 45118493

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)pyrrolidine-1-carbothialdehyde?
The IUPAC name of 2-(methoxymethyl)pyrrolidine-1-carbothialdehyde (CID 74397654) is 2-(methoxymethyl)pyrrolidine-1-carbothialdehyde.
What is the SMILES notation for 2-(methoxymethyl)pyrrolidine-1-carbothialdehyde?
The canonical SMILES for 2-(methoxymethyl)pyrrolidine-1-carbothialdehyde is COCC1CCCN1C=S.
What is the InChIKey of 2-(methoxymethyl)pyrrolidine-1-carbothialdehyde?
The InChIKey is XYARFXVTCVJCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-9-5-7-3-2-4-8(7)6-10/h6-7H,2-5H2,1H3.
What are the key properties of 2-(methoxymethyl)pyrrolidine-1-carbothialdehyde?
2-(methoxymethyl)pyrrolidine-1-carbothialdehyde has a molecular weight of 159.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)pyrrolidine-1-carbothialdehyde is sourced from PubChem (CID 74397654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).