3-phosphonopropanethioic S-acid

C3H7O4PS — CID 174946197

IUPAC3-phosphonopropanethioic S-acid
SMILESO=C(S)CCP(=O)(O)O
InChIInChI=1S/C3H7O4PS/c4-3(9)1-2-8(5,6)7/h1-2H2,(H,4,9)(H2,5,6,7)
InChIKeyLNMIQQAZBDDNIL-UHFFFAOYSA-N
MW170.13 g/mol
LogP0.01
Rot. Bonds3

About 3-phosphonopropanethioic S-acid

3-phosphonopropanethioic S-acid (PubChem CID 174946197) has the molecular formula C3H7O4PS and a molecular weight of 170.13 g/mol. Its IUPAC name is 3-phosphonopropanethioic S-acid.

Molecular Properties

Compound Name3-phosphonopropanethioic S-acid
PubChem CID174946197
Molecular FormulaC3H7O4PS
Molecular Weight170.13 g/mol
Exact Mass169.98
IUPAC Name3-phosphonopropanethioic S-acid
SMILESO=C(S)CCP(=O)(O)O
InChIInChI=1S/C3H7O4PS/c4-3(9)1-2-8(5,6)7/h1-2H2,(H,4,9)(H2,5,6,7)
InChIKeyLNMIQQAZBDDNIL-UHFFFAOYSA-N
XLogP0.01
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phosphonopropanoic acid;zirconium
CID 88720720
3-(methylamino)propanethioic S-acid
CID 90252515
(1,1-difluoro-2-oxo-4-phosphonobutyl)phosphonic acid
CID 10683295
14-phosphonotetradecanedithioic acid
CID 87684904
36-phosphonohexatriacontanedithioic acid
CID 87683271
23-phosphonotricosanedithioic acid
CID 87684574
1-hydroxypyrrolidine-2,5-dione;3-phosphonopropanoic acid
CID 175009654
5-phosphonopentylphosphonic acid
CID 2773804
33-phosphonotritriacontanoic acid
CID 87686825
10-phosphonodecanoic acid
CID 87400342
17-phosphonoheptadecanoic acid
CID 87457522
(3-oxo-3-propoxypropyl)phosphonic acid
CID 87358986

Frequently Asked Questions

What is the IUPAC name of 3-phosphonopropanethioic S-acid?
The IUPAC name of 3-phosphonopropanethioic S-acid (CID 174946197) is 3-phosphonopropanethioic S-acid.
What is the SMILES notation for 3-phosphonopropanethioic S-acid?
The canonical SMILES for 3-phosphonopropanethioic S-acid is O=C(S)CCP(=O)(O)O.
What is the InChIKey of 3-phosphonopropanethioic S-acid?
The InChIKey is LNMIQQAZBDDNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7O4PS/c4-3(9)1-2-8(5,6)7/h1-2H2,(H,4,9)(H2,5,6,7).
What are the key properties of 3-phosphonopropanethioic S-acid?
3-phosphonopropanethioic S-acid has a molecular weight of 170.13 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphonopropanethioic S-acid is sourced from PubChem (CID 174946197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).