2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one

C14H18ClNO2S — CID 3565937

IUPAC2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
SMILESCC(C)CN1C(=O)CCSC1c1cc(Cl)ccc1O
InChIInChI=1S/C14H18ClNO2S/c1-9(2)8-16-13(18)5-6-19-14(16)11-7-10(15)3-4-12(11)17/h3-4,7,9,14,17H,5-6,8H2,1-2H3
InChIKeyLNPGUEAJLGSYFP-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.67
Rot. Bonds3

About 2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one

2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one (PubChem CID 3565937) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
PubChem CID3565937
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
SMILESCC(C)CN1C(=O)CCSC1c1cc(Cl)ccc1O
InChIInChI=1S/C14H18ClNO2S/c1-9(2)8-16-13(18)5-6-19-14(16)11-7-10(15)3-4-12(11)17/h3-4,7,9,14,17H,5-6,8H2,1-2H3
InChIKeyLNPGUEAJLGSYFP-UHFFFAOYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one?
The IUPAC name of 2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one (CID 3565937) is 2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one?
The canonical SMILES for 2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one is CC(C)CN1C(=O)CCSC1c1cc(Cl)ccc1O.
What is the InChIKey of 2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one?
The InChIKey is LNPGUEAJLGSYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-9(2)8-16-13(18)5-6-19-14(16)11-7-10(15)3-4-12(11)17/h3-4,7,9,14,17H,5-6,8H2,1-2H3.
What are the key properties of 2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one?
2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one has a molecular weight of 299.82 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-hydroxyphenyl)-3-(2-methylpropyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3565937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).