(4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione

C12H15NO2S — CID 660203

IUPAC(4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCC2)ccc1O
InChIInChI=1S/C12H15NO2S/c1-15-11-8-9(4-5-10(11)14)12(16)13-6-2-3-7-13/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyQQMDTPUGUVQTBF-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.17
Rot. Bonds2

About (4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione

(4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 660203) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is (4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID660203
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name(4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCC2)ccc1O
InChIInChI=1S/C12H15NO2S/c1-15-11-8-9(4-5-10(11)14)12(16)13-6-2-3-7-13/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyQQMDTPUGUVQTBF-UHFFFAOYSA-N
XLogP2.17
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione (CID 660203) is (4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione is COc1cc(C(=S)N2CCCC2)ccc1O.
What is the InChIKey of (4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is QQMDTPUGUVQTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-11-8-9(4-5-10(11)14)12(16)13-6-2-3-7-13/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of (4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
(4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 237.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methoxyphenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 660203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).