ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate

C5H21N2O5PS — CID 174642469

IUPACethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate
SMILESCCOP(O)(O)=S.NCCCN.O.O
InChIInChI=1S/C3H10N2.C2H7O3PS.2H2O/c4-2-1-3-5;1-2-5-6(3,4)7;;/h1-5H2;2H2,1H3,(H2,3,4,7);2*1H2
InChIKeyHXPCRUAXQNVANE-UHFFFAOYSA-N
MW252.27 g/mol
LogP-2.12
Rot. Bonds4

About ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate

ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate (PubChem CID 174642469) has the molecular formula C5H21N2O5PS and a molecular weight of 252.27 g/mol. Its IUPAC name is ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate.

Molecular Properties

Compound Nameethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate
PubChem CID174642469
Molecular FormulaC5H21N2O5PS
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Nameethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate
SMILESCCOP(O)(O)=S.NCCCN.O.O
InChIInChI=1S/C3H10N2.C2H7O3PS.2H2O/c4-2-1-3-5;1-2-5-6(3,4)7;;/h1-5H2;2H2,1H3,(H2,3,4,7);2*1H2
InChIKeyHXPCRUAXQNVANE-UHFFFAOYSA-N
XLogP-2.12
TPSA164.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;dihydrochloride
CID 88641033
azane;diethoxy-hydroxy-sulfanylidene-λ5-phosphane
CID 14449583
tris(dodecan-1-amine);trihydroxy(sulfanylidene)-λ5-phosphane
CID 175247763
copper;bis(diethoxy-sulfanylidene-sulfido-λ5-phosphane);bis(ethane-1,2-diamine)
CID 139058474
butoxy-ethoxy-hydroxy-sulfanylidene-λ5-phosphane
CID 23335262
bis(diethoxy-sulfanylidene-sulfido-λ5-phosphane);platinum(2+)
CID 11319040
acetamide;dihydroxy-pentoxy-sulfanylidene-λ5-phosphane
CID 88762245
3-diethoxyphosphorylpropan-1-amine;oxalic acid
CID 2733597
(2S)-6-amino-2-(diethoxyphosphinothioylamino)hexanoic acid
CID 10637809
[11-aminoundecyl(ethoxy)phosphoryl]oxy-methylphosphinic acid
CID 87929330
diethoxy-hydroxy-sulfanylidene-λ5-phosphane;N,N-diethylethanamine
CID 173276202
ethoxy-hydroxy-[hydroxy(methyl)phosphinothioyl]oxy-sulfanylidene-λ5-phosphane
CID 118426700

Frequently Asked Questions

What is the IUPAC name of ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate?
The IUPAC name of ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate (CID 174642469) is ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate.
What is the SMILES notation for ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate?
The canonical SMILES for ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate is CCOP(O)(O)=S.NCCCN.O.O.
What is the InChIKey of ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate?
The InChIKey is HXPCRUAXQNVANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10N2.C2H7O3PS.2H2O/c4-2-1-3-5;1-2-5-6(3,4)7;;/h1-5H2;2H2,1H3,(H2,3,4,7);2*1H2.
What are the key properties of ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate?
ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate has a molecular weight of 252.27 g/mol, XLogP of -2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-dihydroxy-sulfanylidene-λ5-phosphane;propane-1,3-diamine;dihydrate is sourced from PubChem (CID 174642469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).