(3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate

C18H29NOS2 — CID 2832045

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H29NOS2/c1-17(2,3)13-9-12(11-22-16(21)19(7)8)10-14(15(13)20)18(4,5)6/h9-10,20H,11H2,1-8H3
InChIKeyHOXPSLHGABYGKB-UHFFFAOYSA-N
MW339.57 g/mol
LogP5.07
Rot. Bonds2

About (3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate

(3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate (PubChem CID 2832045) has the molecular formula C18H29NOS2 and a molecular weight of 339.57 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate
PubChem CID2832045
Molecular FormulaC18H29NOS2
Molecular Weight339.57 g/mol
Exact Mass339.17
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H29NOS2/c1-17(2,3)13-9-12(11-22-16(21)19(7)8)10-14(15(13)20)18(4,5)6/h9-10,20H,11H2,1-8H3
InChIKeyHOXPSLHGABYGKB-UHFFFAOYSA-N
XLogP5.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.57
LogP ≤ 55.07
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 (3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate (CID 2832045) is (3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate is CN(C)C(=S)SCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate?
The InChIKey is HOXPSLHGABYGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS2/c1-17(2,3)13-9-12(11-22-16(21)19(7)8)10-14(15(13)20)18(4,5)6/h9-10,20H,11H2,1-8H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate?
(3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate has a molecular weight of 339.57 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 2832045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).