(3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione

C13H17NO2S — CID 888687

IUPAC(3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCCC2)ccc1O
InChIInChI=1S/C13H17NO2S/c1-2-16-12-9-10(5-6-11(12)15)13(17)14-7-3-4-8-14/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyMKGQMBWEVSVOJO-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.56
Rot. Bonds3

About (3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione

(3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 888687) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID888687
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCCC2)ccc1O
InChIInChI=1S/C13H17NO2S/c1-2-16-12-9-10(5-6-11(12)15)13(17)14-7-3-4-8-14/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyMKGQMBWEVSVOJO-UHFFFAOYSA-N
XLogP2.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Vanitiolide
CID 72146
Morpholine, 4-((4-hydroxy-3,5-dimethoxyphenyl)thioxomethyl)-
CID 799893
Pyrrolidine, 1-(3,4,5-trimethoxythiobenzoyl)-
CID 969955
4-((Benzylamino)methyl)-2-methoxyphenol
CID 420719
N,N-Diethyl-4-hydroxy-3-methoxybenzenecarbothioamide
CID 135932827
1-(3-Ethoxy-4-methoxybenzyl)azepane
CID 764455
(2,3-Dimethoxyphenyl)-(1-pyrrolidinyl)methanethione
CID 975411
1-({3-Methoxy-4-[(4-methylbenzyl)oxy]phenyl}carbonothioyl)pyrrolidine
CID 2210788
1-{[4-(Benzyloxy)-3-ethoxyphenyl]carbonothioyl}pyrrolidine
CID 2917851
2-Methoxy-4-(1-pyrrolidinylcarbothioyl)phenol
CID 660203
1-(3,4-Dimethoxybenzyl)pyrrolidine
CID 211262
(4-Hydroxy-3-methoxyphenyl)(piperidin-1-yl)methanethione
CID 799876

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione (CID 888687) is (3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione is CCOc1cc(C(=S)N2CCCC2)ccc1O.
What is the InChIKey of (3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is MKGQMBWEVSVOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-16-12-9-10(5-6-11(12)15)13(17)14-7-3-4-8-14/h5-6,9,15H,2-4,7-8H2,1H3.
What are the key properties of (3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione?
(3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 251.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-hydroxyphenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 888687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).