S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate

C20H43N2O3PS — CID 45377370

IUPACS-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCOCCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C20H43N2O3PS/c1-15(2)20(23)27-14-24-12-11-13-25-26(21(16(3)4)17(5)6)22(18(7)8)19(9)10/h15-19H,11-14H2,1-10H3
InChIKeyXVSXZZHWMKIXGO-UHFFFAOYSA-N
MW422.62 g/mol
LogP5.75
Rot. Bonds14

About S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate

S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate (PubChem CID 45377370) has the molecular formula C20H43N2O3PS and a molecular weight of 422.62 g/mol. Its IUPAC name is S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
PubChem CID45377370
Molecular FormulaC20H43N2O3PS
Molecular Weight422.62 g/mol
Exact Mass422.27
IUPAC NameS-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCOCCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C20H43N2O3PS/c1-15(2)20(23)27-14-24-12-11-13-25-26(21(16(3)4)17(5)6)22(18(7)8)19(9)10/h15-19H,11-14H2,1-10H3
InChIKeyXVSXZZHWMKIXGO-UHFFFAOYSA-N
XLogP5.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate
CID 91371541
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate
CID 58534077
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
CID 89082735
S-(2-hydroxyethoxymethyl) 2-methylpropanethioate
CID 118964659
S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate
CID 58533834
[2-[3-[[di(propan-2-yl)amino]-[5-[[[5-[[[di(propan-2-yl)amino]-[[2-(triethylazaniumyl)acetyl]sulfanylmethoxymethoxymethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]-[3-[2-(triethylazaniumyl)acetyl]sulfanylpropoxymethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxypropoxymethylsulfanyl]-2-oxoethyl]-triethylazanium
CID 91201822
S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate
CID 130313971
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate
CID 58533987
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742
S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate
CID 58533929
S-[2-[2-[[5-[[[3-(2,3-dimethyl-3-propanoylsulfanylbutan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2-methylpropanethioate
CID 91018708
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate
CID 58533835

Frequently Asked Questions

What is the IUPAC name of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate?
The IUPAC name of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate (CID 45377370) is S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate.
What is the SMILES notation for S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate?
The canonical SMILES for S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate is CC(C)C(=O)SCOCCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate?
The InChIKey is XVSXZZHWMKIXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N2O3PS/c1-15(2)20(23)27-14-24-12-11-13-25-26(21(16(3)4)17(5)6)22(18(7)8)19(9)10/h15-19H,11-14H2,1-10H3.
What are the key properties of S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate?
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate has a molecular weight of 422.62 g/mol, XLogP of 5.75, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate is sourced from PubChem (CID 45377370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).