phosphoric acid;thiomorpholine

C4H18NO12P3S — CID 174982514

IUPACphosphoric acid;thiomorpholine
SMILESC1CSCCN1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H9NS.3H3O4P/c1-3-6-4-2-5-1;3*1-5(2,3)4/h5H,1-4H2;3*(H3,1,2,3,4)
InChIKeyRTPZEBAOBSPSJI-UHFFFAOYSA-N
MW397.17 g/mol
LogP-2.46
Rot. Bonds

About phosphoric acid;thiomorpholine

phosphoric acid;thiomorpholine (PubChem CID 174982514) has the molecular formula C4H18NO12P3S and a molecular weight of 397.17 g/mol. Its IUPAC name is phosphoric acid;thiomorpholine.

Molecular Properties

Compound Namephosphoric acid;thiomorpholine
PubChem CID174982514
Molecular FormulaC4H18NO12P3S
Molecular Weight397.17 g/mol
Exact Mass396.98
IUPAC Namephosphoric acid;thiomorpholine
SMILESC1CSCCN1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H9NS.3H3O4P/c1-3-6-4-2-5-1;3*1-5(2,3)4/h5H,1-4H2;3*(H3,1,2,3,4)
InChIKeyRTPZEBAOBSPSJI-UHFFFAOYSA-N
XLogP-2.46
TPSA245.31 Ų
H-Bond Donors10
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.17
LogP ≤ 5-2.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

thiomorpholine;trihydrochloride
CID 141375398
sulfane;thiomorpholine
CID 66634085
1,4-dithiane;ethane;thiomorpholine
CID 145202008
phosphoric acid;tris(pyrrolidine)
CID 172771048
1-thia-4,9-diazacycloundecane
CID 175425397
azetidine;phosphoric acid
CID 172755037
thiomorpholine;trimethylalumane
CID 87884748
piperidine;thiomorpholine
CID 144791977
1,4,8-thiadiazecane;dihydrobromide
CID 71676594
1,4-thiazocane
CID 22566314
imidazolidine;phosphoric acid
CID 174516129
aminophosphonic acid;piperazine
CID 175475544

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;thiomorpholine?
The IUPAC name of phosphoric acid;thiomorpholine (CID 174982514) is phosphoric acid;thiomorpholine.
What is the SMILES notation for phosphoric acid;thiomorpholine?
The canonical SMILES for phosphoric acid;thiomorpholine is C1CSCCN1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;thiomorpholine?
The InChIKey is RTPZEBAOBSPSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS.3H3O4P/c1-3-6-4-2-5-1;3*1-5(2,3)4/h5H,1-4H2;3*(H3,1,2,3,4).
What are the key properties of phosphoric acid;thiomorpholine?
phosphoric acid;thiomorpholine has a molecular weight of 397.17 g/mol, XLogP of -2.46, 0 rotatable bonds, 10 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;thiomorpholine is sourced from PubChem (CID 174982514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).