phosphoric acid;propane-1-thiol

C3H11O4PS — CID 22065553

IUPACphosphoric acid;propane-1-thiol
SMILESCCCS.O=P(O)(O)O
InChIInChI=1S/C3H8S.H3O4P/c1-2-3-4;1-5(2,3)4/h4H,2-3H2,1H3;(H3,1,2,3,4)
InChIKeyRGMZARXOIIAXRA-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.40
Rot. Bonds1

About phosphoric acid;propane-1-thiol

phosphoric acid;propane-1-thiol (PubChem CID 22065553) has the molecular formula C3H11O4PS and a molecular weight of 174.16 g/mol. Its IUPAC name is phosphoric acid;propane-1-thiol.

Molecular Properties

Compound Namephosphoric acid;propane-1-thiol
PubChem CID22065553
Molecular FormulaC3H11O4PS
Molecular Weight174.16 g/mol
Exact Mass174.01
IUPAC Namephosphoric acid;propane-1-thiol
SMILESCCCS.O=P(O)(O)O
InChIInChI=1S/C3H8S.H3O4P/c1-2-3-4;1-5(2,3)4/h4H,2-3H2,1H3;(H3,1,2,3,4)
InChIKeyRGMZARXOIIAXRA-UHFFFAOYSA-N
XLogP0.40
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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butane;methane;phosphoric acid;hydrate
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ethane-1,2-dithiol;propane-1-thiol
CID 161052956
ethylphosphane;phosphoric acid
CID 175495046
ethylphosphonic acid;phosphoric acid
CID 87124135
sodium;2-aminoethanethiol;phosphoric acid
CID 23615661
butane;phosphoric acid;vanadium(2+)
CID 87828686
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
sodium;ethanolate;phosphoric acid
CID 158540403
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;propane-1-thiol?
The IUPAC name of phosphoric acid;propane-1-thiol (CID 22065553) is phosphoric acid;propane-1-thiol.
What is the SMILES notation for phosphoric acid;propane-1-thiol?
The canonical SMILES for phosphoric acid;propane-1-thiol is CCCS.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;propane-1-thiol?
The InChIKey is RGMZARXOIIAXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8S.H3O4P/c1-2-3-4;1-5(2,3)4/h4H,2-3H2,1H3;(H3,1,2,3,4).
What are the key properties of phosphoric acid;propane-1-thiol?
phosphoric acid;propane-1-thiol has a molecular weight of 174.16 g/mol, XLogP of 0.40, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;propane-1-thiol is sourced from PubChem (CID 22065553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).