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

C14H31N2O4PS — CID 118964781

IUPACS-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate
SMILESCC(C)N(POCOCOCSC(=O)CCN(C)C)C(C)C
InChIInChI=1S/C14H31N2O4PS/c1-12(2)16(13(3)4)21-20-10-18-9-19-11-22-14(17)7-8-15(5)6/h12-13,21H,7-11H2,1-6H3
InChIKeySJRIQOXHMJMTNT-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.75
Rot. Bonds13

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

S-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate (PubChem CID 118964781) has the molecular formula C14H31N2O4PS and a molecular weight of 354.45 g/mol. Its IUPAC name is S-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate.

Molecular Properties

Compound NameS-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate
PubChem CID118964781
Molecular FormulaC14H31N2O4PS
Molecular Weight354.45 g/mol
Exact Mass354.17
IUPAC NameS-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate
SMILESCC(C)N(POCOCOCSC(=O)CCN(C)C)C(C)C
InChIInChI=1S/C14H31N2O4PS/c1-12(2)16(13(3)4)21-20-10-18-9-19-11-22-14(17)7-8-15(5)6/h12-13,21H,7-11H2,1-6H3
InChIKeySJRIQOXHMJMTNT-UHFFFAOYSA-N
XLogP2.75
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate
CID 58533835
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate;S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 1-methylpiperidine-4-carbothioate
CID 143969863
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate
CID 58534077
S-(3-aminopropyl) 3-(dimethylamino)propanethioate;dihydrochloride
CID 23187639
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
CID 89082735
methylsulfanylmethyl 3-(dimethylamino)propanoate
CID 129287916
[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-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate
CID 89082722
N-butan-2-yl-3-(dimethylamino)-N-methylpropanamide
CID 167181604
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
3-(dimethylamino)-N-(2-hydroxy-3-methylbutyl)propanamide
CID 115746120
(2R)-2-[3-(dimethylamino)propanoylamino]propanamide;dihydrochloride
CID 87710787

Frequently Asked Questions

What is the IUPAC name of S-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate?
The IUPAC name of S-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate (CID 118964781) is S-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate.
What is the SMILES notation for S-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate?
The canonical SMILES for S-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate is CC(C)N(POCOCOCSC(=O)CCN(C)C)C(C)C.
What is the InChIKey of S-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate?
The InChIKey is SJRIQOXHMJMTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N2O4PS/c1-12(2)16(13(3)4)21-20-10-18-9-19-11-22-14(17)7-8-15(5)6/h12-13,21H,7-11H2,1-6H3.
What are the key properties of S-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate?
S-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate has a molecular weight of 354.45 g/mol, XLogP of 2.75, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-(dimethylamino)propanethioate is sourced from PubChem (CID 118964781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).