(4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate

C16H23NO2S2 — CID 54566112

IUPAC(4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate
SMILESCc1cc(CSC(=S)N2CCOCC2)c(C(C)C)cc1O
InChIInChI=1S/C16H23NO2S2/c1-11(2)14-9-15(18)12(3)8-13(14)10-21-16(20)17-4-6-19-7-5-17/h8-9,11,18H,4-7,10H2,1-3H3
InChIKeyZTYAWBMAOSVKDD-UHFFFAOYSA-N
MW325.50 g/mol
LogP3.67
Rot. Bonds3

About (4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate

(4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate (PubChem CID 54566112) has the molecular formula C16H23NO2S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is (4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name(4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate
PubChem CID54566112
Molecular FormulaC16H23NO2S2
Molecular Weight325.50 g/mol
Exact Mass325.12
IUPAC Name(4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate
SMILESCc1cc(CSC(=S)N2CCOCC2)c(C(C)C)cc1O
InChIInChI=1S/C16H23NO2S2/c1-11(2)14-9-15(18)12(3)8-13(14)10-21-16(20)17-4-6-19-7-5-17/h8-9,11,18H,4-7,10H2,1-3H3
InChIKeyZTYAWBMAOSVKDD-UHFFFAOYSA-N
XLogP3.67
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate?
The IUPAC name of (4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate (CID 54566112) is (4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate.
What is the SMILES notation for (4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate?
The canonical SMILES for (4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate is Cc1cc(CSC(=S)N2CCOCC2)c(C(C)C)cc1O.
What is the InChIKey of (4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate?
The InChIKey is ZTYAWBMAOSVKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S2/c1-11(2)14-9-15(18)12(3)8-13(14)10-21-16(20)17-4-6-19-7-5-17/h8-9,11,18H,4-7,10H2,1-3H3.
What are the key properties of (4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate?
(4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate has a molecular weight of 325.50 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-methyl-2-propan-2-ylphenyl)methyl morpholine-4-carbodithioate is sourced from PubChem (CID 54566112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).