(4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate

C22H27ClOS2 — CID 135840344

IUPAC(4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate
SMILESCC(C)(C)c1cc(C(=S)SCc2ccc(Cl)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27ClOS2/c1-21(2,3)17-11-15(12-18(19(17)24)22(4,5)6)20(25)26-13-14-7-9-16(23)10-8-14/h7-12,24H,13H2,1-6H3
InChIKeyYGLNXJSKQGIYLL-UHFFFAOYSA-N
MW407.04 g/mol
LogP7.25
Rot. Bonds3

About (4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate

(4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate (PubChem CID 135840344) has the molecular formula C22H27ClOS2 and a molecular weight of 407.04 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate
PubChem CID135840344
Molecular FormulaC22H27ClOS2
Molecular Weight407.04 g/mol
Exact Mass406.12
IUPAC Name(4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate
SMILESCC(C)(C)c1cc(C(=S)SCc2ccc(Cl)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27ClOS2/c1-21(2,3)17-11-15(12-18(19(17)24)22(4,5)6)20(25)26-13-14-7-9-16(23)10-8-14/h7-12,24H,13H2,1-6H3
InChIKeyYGLNXJSKQGIYLL-UHFFFAOYSA-N
XLogP7.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.04
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate?
The IUPAC name of (4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate (CID 135840344) is (4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate?
The canonical SMILES for (4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate is CC(C)(C)c1cc(C(=S)SCc2ccc(Cl)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of (4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate?
The InChIKey is YGLNXJSKQGIYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClOS2/c1-21(2,3)17-11-15(12-18(19(17)24)22(4,5)6)20(25)26-13-14-7-9-16(23)10-8-14/h7-12,24H,13H2,1-6H3.
What are the key properties of (4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate?
(4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate has a molecular weight of 407.04 g/mol, XLogP of 7.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 3,5-ditert-butyl-4-hydroxybenzenecarbodithioate is sourced from PubChem (CID 135840344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).