(3-amino-4-sulfanylbutyl)phosphonic acid

C4H12NO3PS — CID 10352382

IUPAC(3-amino-4-sulfanylbutyl)phosphonic acid
SMILESNC(CS)CCP(=O)(O)O
InChIInChI=1S/C4H12NO3PS/c5-4(3-10)1-2-9(6,7)8/h4,10H,1-3,5H2,(H2,6,7,8)
InChIKeyFFGSNBMDCKODRM-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.19
Rot. Bonds4

About (3-amino-4-sulfanylbutyl)phosphonic acid

(3-amino-4-sulfanylbutyl)phosphonic acid (PubChem CID 10352382) has the molecular formula C4H12NO3PS and a molecular weight of 185.18 g/mol. Its IUPAC name is (3-amino-4-sulfanylbutyl)phosphonic acid.

Molecular Properties

Compound Name(3-amino-4-sulfanylbutyl)phosphonic acid
PubChem CID10352382
Molecular FormulaC4H12NO3PS
Molecular Weight185.18 g/mol
Exact Mass185.03
IUPAC Name(3-amino-4-sulfanylbutyl)phosphonic acid
SMILESNC(CS)CCP(=O)(O)O
InChIInChI=1S/C4H12NO3PS/c5-4(3-10)1-2-9(6,7)8/h4,10H,1-3,5H2,(H2,6,7,8)
InChIKeyFFGSNBMDCKODRM-UHFFFAOYSA-N
XLogP-0.19
TPSA83.55 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-amino-4-hydroxybutyl]phosphonic acid
CID 89155767
(3-amino-3-hydroxypropyl)phosphonic acid
CID 57001099
3-aminoheptadecylphosphonic acid
CID 10125861
[(3R)-3,4-diamino-4-oxobutyl]phosphonic acid
CID 174557406
2-amino-4-phosphonobutanoate
CID 22605174
[3-amino-7-(4-hexylphenyl)heptyl]phosphonic acid
CID 10150154
3,3-dichloropropylphosphonic acid
CID 91996618
(1-amino-4-phosphonobutyl)phosphonic acid
CID 11075308
[(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid
CID 95731877
3-amino-4-sulfanylbutane-1-sulfonamide
CID 10607562
(3-hydroxy-4-oxobutyl)phosphonic acid
CID 3016813
(2S)-2,5-diaminopentane-1-thiol
CID 175679057

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-sulfanylbutyl)phosphonic acid?
The IUPAC name of (3-amino-4-sulfanylbutyl)phosphonic acid (CID 10352382) is (3-amino-4-sulfanylbutyl)phosphonic acid.
What is the SMILES notation for (3-amino-4-sulfanylbutyl)phosphonic acid?
The canonical SMILES for (3-amino-4-sulfanylbutyl)phosphonic acid is NC(CS)CCP(=O)(O)O.
What is the InChIKey of (3-amino-4-sulfanylbutyl)phosphonic acid?
The InChIKey is FFGSNBMDCKODRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12NO3PS/c5-4(3-10)1-2-9(6,7)8/h4,10H,1-3,5H2,(H2,6,7,8).
What are the key properties of (3-amino-4-sulfanylbutyl)phosphonic acid?
(3-amino-4-sulfanylbutyl)phosphonic acid has a molecular weight of 185.18 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-sulfanylbutyl)phosphonic acid is sourced from PubChem (CID 10352382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).