S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate

C24H52N3O4PS — CID 58533835

IUPACS-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate
SMILESCC(C)N(CCC(=O)SCOCOCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C24H52N3O4PS/c1-18(2)25(19(3)4)14-13-24(28)33-17-30-15-29-16-31-32(26(20(5)6)21(7)8)27(22(9)10)23(11)12/h18-23H,13-17H2,1-12H3
InChIKeyGQEQANVUPKXXLH-UHFFFAOYSA-N
MW509.74 g/mol
LogP6.14
Rot. Bonds18

About S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate

S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate (PubChem CID 58533835) has the molecular formula C24H52N3O4PS and a molecular weight of 509.74 g/mol. Its IUPAC name is S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate.

Molecular Properties

Compound NameS-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate
PubChem CID58533835
Molecular FormulaC24H52N3O4PS
Molecular Weight509.74 g/mol
Exact Mass509.34
IUPAC NameS-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate
SMILESCC(C)N(CCC(=O)SCOCOCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C24H52N3O4PS/c1-18(2)25(19(3)4)14-13-24(28)33-17-30-15-29-16-31-32(26(20(5)6)21(7)8)27(22(9)10)23(11)12/h18-23H,13-17H2,1-12H3
InChIKeyGQEQANVUPKXXLH-UHFFFAOYSA-N
XLogP6.14
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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] 3-(diethylamino)propanethioate
CID 58534077
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate
CID 89082722
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
CID 89082735
[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-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate
CID 118964781
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
CID 45377370
S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate
CID 58533929
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]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate
CID 91371541
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate
CID 58533987

Frequently Asked Questions

What is the IUPAC name of S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate?
The IUPAC name of S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate (CID 58533835) is S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate.
What is the SMILES notation for S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate?
The canonical SMILES for S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate is CC(C)N(CCC(=O)SCOCOCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)C(C)C.
What is the InChIKey of S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate?
The InChIKey is GQEQANVUPKXXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N3O4PS/c1-18(2)25(19(3)4)14-13-24(28)33-17-30-15-29-16-31-32(26(20(5)6)21(7)8)27(22(9)10)23(11)12/h18-23H,13-17H2,1-12H3.
What are the key properties of S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate?
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate has a molecular weight of 509.74 g/mol, XLogP of 6.14, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate is sourced from PubChem (CID 58533835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).