benzyl di(propan-2-yloxy)phosphorylmethanedithioate

C14H21O3PS2 — CID 12064358

IUPACbenzyl di(propan-2-yloxy)phosphorylmethanedithioate
SMILESCC(C)OP(=O)(OC(C)C)C(=S)SCc1ccccc1
InChIInChI=1S/C14H21O3PS2/c1-11(2)16-18(15,17-12(3)4)14(19)20-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyAAHORYRYLLQZLQ-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.25
Rot. Bonds7

About benzyl di(propan-2-yloxy)phosphorylmethanedithioate

benzyl di(propan-2-yloxy)phosphorylmethanedithioate (PubChem CID 12064358) has the molecular formula C14H21O3PS2 and a molecular weight of 332.43 g/mol. Its IUPAC name is benzyl di(propan-2-yloxy)phosphorylmethanedithioate.

Molecular Properties

Compound Namebenzyl di(propan-2-yloxy)phosphorylmethanedithioate
PubChem CID12064358
Molecular FormulaC14H21O3PS2
Molecular Weight332.43 g/mol
Exact Mass332.07
IUPAC Namebenzyl di(propan-2-yloxy)phosphorylmethanedithioate
SMILESCC(C)OP(=O)(OC(C)C)C(=S)SCc1ccccc1
InChIInChI=1S/C14H21O3PS2/c1-11(2)16-18(15,17-12(3)4)14(19)20-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyAAHORYRYLLQZLQ-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.25
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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Related Compounds

(4-chlorophenyl)methyl di(propan-2-yloxy)phosphorylmethanedithioate
CID 23412655
benzylsulfanyl dipropan-2-yl phosphate
CID 57006297
O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate
CID 130316568
[methyl(propan-2-yloxy)phosphoryl]methylbenzene
CID 11769791
[methyl(propan-2-yloxy)phosphoryl]oxymethylbenzene
CID 87190158
[2-di(propan-2-yloxy)phosphoryl-1,2-diphenylethenyl]benzene
CID 102258998
O-benzyl benzylsulfanylmethanethioate
CID 12651692
benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoic acid
CID 11484292
benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione
CID 177172456
4-benzylsulfanylcarbothioylsulfanylbutan-2-one
CID 102293756
O-butyl benzylsulfanylmethanethioate
CID 22192

Frequently Asked Questions

What is the IUPAC name of benzyl di(propan-2-yloxy)phosphorylmethanedithioate?
The IUPAC name of benzyl di(propan-2-yloxy)phosphorylmethanedithioate (CID 12064358) is benzyl di(propan-2-yloxy)phosphorylmethanedithioate.
What is the SMILES notation for benzyl di(propan-2-yloxy)phosphorylmethanedithioate?
The canonical SMILES for benzyl di(propan-2-yloxy)phosphorylmethanedithioate is CC(C)OP(=O)(OC(C)C)C(=S)SCc1ccccc1.
What is the InChIKey of benzyl di(propan-2-yloxy)phosphorylmethanedithioate?
The InChIKey is AAHORYRYLLQZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O3PS2/c1-11(2)16-18(15,17-12(3)4)14(19)20-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3.
What are the key properties of benzyl di(propan-2-yloxy)phosphorylmethanedithioate?
benzyl di(propan-2-yloxy)phosphorylmethanedithioate has a molecular weight of 332.43 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl di(propan-2-yloxy)phosphorylmethanedithioate is sourced from PubChem (CID 12064358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).