(3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione

C12H14ClNO2S — CID 2954502

IUPAC(3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCC2)cc(Cl)c1O
InChIInChI=1S/C12H14ClNO2S/c1-16-10-7-8(6-9(13)11(10)15)12(17)14-4-2-3-5-14/h6-7,15H,2-5H2,1H3
InChIKeyGZLIJWZMVKOSNV-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.83
Rot. Bonds2

About (3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione

(3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 2954502) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is (3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID2954502
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name(3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCC2)cc(Cl)c1O
InChIInChI=1S/C12H14ClNO2S/c1-16-10-7-8(6-9(13)11(10)15)12(17)14-4-2-3-5-14/h6-7,15H,2-5H2,1H3
InChIKeyGZLIJWZMVKOSNV-UHFFFAOYSA-N
XLogP2.83
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.83
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 (3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione (CID 2954502) is (3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione is COc1cc(C(=S)N2CCCC2)cc(Cl)c1O.
What is the InChIKey of (3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is GZLIJWZMVKOSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-16-10-7-8(6-9(13)11(10)15)12(17)14-4-2-3-5-14/h6-7,15H,2-5H2,1H3.
What are the key properties of (3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione?
(3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 271.77 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxy-5-methoxyphenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 2954502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).