(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate

C18H27NO2S2 — CID 54096408

IUPAC(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate
SMILESCc1c(CSC(=S)N2CCOCC2)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C18H27NO2S2/c1-12-13(2)16(20)15(18(3,4)5)10-14(12)11-23-17(22)19-6-8-21-9-7-19/h10,20H,6-9,11H2,1-5H3
InChIKeyMXKMDYXGHOFCFP-UHFFFAOYSA-N
MW353.55 g/mol
LogP4.16
Rot. Bonds2

About (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate

(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate (PubChem CID 54096408) has the molecular formula C18H27NO2S2 and a molecular weight of 353.55 g/mol. Its IUPAC name is (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate
PubChem CID54096408
Molecular FormulaC18H27NO2S2
Molecular Weight353.55 g/mol
Exact Mass353.15
IUPAC Name(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate
SMILESCc1c(CSC(=S)N2CCOCC2)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C18H27NO2S2/c1-12-13(2)16(20)15(18(3,4)5)10-14(12)11-23-17(22)19-6-8-21-9-7-19/h10,20H,6-9,11H2,1-5H3
InChIKeyMXKMDYXGHOFCFP-UHFFFAOYSA-N
XLogP4.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.16
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 (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate?
The IUPAC name of (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate (CID 54096408) is (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate.
What is the SMILES notation for (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate?
The canonical SMILES for (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate is Cc1c(CSC(=S)N2CCOCC2)cc(C(C)(C)C)c(O)c1C.
What is the InChIKey of (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate?
The InChIKey is MXKMDYXGHOFCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S2/c1-12-13(2)16(20)15(18(3,4)5)10-14(12)11-23-17(22)19-6-8-21-9-7-19/h10,20H,6-9,11H2,1-5H3.
What are the key properties of (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate?
(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate has a molecular weight of 353.55 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methyl morpholine-4-carbodithioate is sourced from PubChem (CID 54096408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).