(4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate

C14H20ClO3PS2 — CID 23412655

IUPAC(4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate
SMILESCC(C)OP(=O)(OC(C)C)C(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClO3PS2/c1-10(2)17-19(16,18-11(3)4)14(20)21-9-12-5-7-13(15)8-6-12/h5-8,10-11H,9H2,1-4H3
InChIKeyTZKBJHJPKILBQI-UHFFFAOYSA-N
MW366.87 g/mol
LogP5.90
Rot. Bonds7

About (4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate

(4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate (PubChem CID 23412655) has the molecular formula C14H20ClO3PS2 and a molecular weight of 366.87 g/mol. Its IUPAC name is (4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate
PubChem CID23412655
Molecular FormulaC14H20ClO3PS2
Molecular Weight366.87 g/mol
Exact Mass366.03
IUPAC Name(4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate
SMILESCC(C)OP(=O)(OC(C)C)C(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClO3PS2/c1-10(2)17-19(16,18-11(3)4)14(20)21-9-12-5-7-13(15)8-6-12/h5-8,10-11H,9H2,1-4H3
InChIKeyTZKBJHJPKILBQI-UHFFFAOYSA-N
XLogP5.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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 di(propan-2-yloxy)phosphorylmethanedithioate?
The IUPAC name of (4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate (CID 23412655) is (4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate.
What is the SMILES notation for (4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate?
The canonical SMILES for (4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate is CC(C)OP(=O)(OC(C)C)C(=S)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate?
The InChIKey is TZKBJHJPKILBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClO3PS2/c1-10(2)17-19(16,18-11(3)4)14(20)21-9-12-5-7-13(15)8-6-12/h5-8,10-11H,9H2,1-4H3.
What are the key properties of (4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate?
(4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate has a molecular weight of 366.87 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate is sourced from PubChem (CID 23412655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).