(1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate

C10H25NO7P2S — CID 88619977

IUPAC(1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate
SMILESNC(CCCSC1CCCCC1)(P(=O)(O)O)P(=O)(O)O.O
InChIInChI=1S/C10H23NO6P2S.H2O/c11-10(18(12,13)14,19(15,16)17)7-4-8-20-9-5-2-1-3-6-9;/h9H,1-8,11H2,(H2,12,13,14)(H2,15,16,17);1H2
InChIKeyZJDSNRWELTWPLP-UHFFFAOYSA-N
MW365.33 g/mol
LogP0.98
Rot. Bonds7

About (1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate

(1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate (PubChem CID 88619977) has the molecular formula C10H25NO7P2S and a molecular weight of 365.33 g/mol. Its IUPAC name is (1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate.

Molecular Properties

Compound Name(1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate
PubChem CID88619977
Molecular FormulaC10H25NO7P2S
Molecular Weight365.33 g/mol
Exact Mass365.08
IUPAC Name(1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate
SMILESNC(CCCSC1CCCCC1)(P(=O)(O)O)P(=O)(O)O.O
InChIInChI=1S/C10H23NO6P2S.H2O/c11-10(18(12,13)14,19(15,16)17)7-4-8-20-9-5-2-1-3-6-9;/h9H,1-8,11H2,(H2,12,13,14)(H2,15,16,17);1H2
InChIKeyZJDSNRWELTWPLP-UHFFFAOYSA-N
XLogP0.98
TPSA172.58 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate?
The IUPAC name of (1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate (CID 88619977) is (1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate.
What is the SMILES notation for (1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate?
The canonical SMILES for (1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate is NC(CCCSC1CCCCC1)(P(=O)(O)O)P(=O)(O)O.O.
What is the InChIKey of (1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate?
The InChIKey is ZJDSNRWELTWPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO6P2S.H2O/c11-10(18(12,13)14,19(15,16)17)7-4-8-20-9-5-2-1-3-6-9;/h9H,1-8,11H2,(H2,12,13,14)(H2,15,16,17);1H2.
What are the key properties of (1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate?
(1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate has a molecular weight of 365.33 g/mol, XLogP of 0.98, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4-cyclohexylsulfanyl-1-phosphonobutyl)phosphonic acid;hydrate is sourced from PubChem (CID 88619977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).