propane;tris(3-sulfanylidenepropanoic acid)

C12H20O6S3 — CID 173070034

IUPACpropane;tris(3-sulfanylidenepropanoic acid)
SMILESCCC.O=C(O)CC=S.O=C(O)CC=S.O=C(O)CC=S
InChIInChI=1S/3C3H4O2S.C3H8/c3*4-3(5)1-2-6;1-3-2/h3*2H,1H2,(H,4,5);3H2,1-2H3
InChIKeyYPAIFFUDZSMKGI-UHFFFAOYSA-N
MW356.49 g/mol
LogP2.80
Rot. Bonds6

About propane;tris(3-sulfanylidenepropanoic acid)

propane;tris(3-sulfanylidenepropanoic acid) (PubChem CID 173070034) has the molecular formula C12H20O6S3 and a molecular weight of 356.49 g/mol. Its IUPAC name is propane;tris(3-sulfanylidenepropanoic acid).

Molecular Properties

Compound Namepropane;tris(3-sulfanylidenepropanoic acid)
PubChem CID173070034
Molecular FormulaC12H20O6S3
Molecular Weight356.49 g/mol
Exact Mass356.04
IUPAC Namepropane;tris(3-sulfanylidenepropanoic acid)
SMILESCCC.O=C(O)CC=S.O=C(O)CC=S.O=C(O)CC=S
InChIInChI=1S/3C3H4O2S.C3H8/c3*4-3(5)1-2-6;1-3-2/h3*2H,1H2,(H,4,5);3H2,1-2H3
InChIKeyYPAIFFUDZSMKGI-UHFFFAOYSA-N
XLogP2.80
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;propane
CID 87396872
3-sulfanylidenepropanoate
CID 22288105
(E)-4-methylhex-3-enoic acid
CID 14197237
(Z)-4-methylhex-3-enoic acid
CID 14197236
4,5-dimethylocta-3,5-dienedioic acid
CID 57299437
(3E,6E,9E,12E,15E)-octadeca-3,6,9,12,15-pentaenoic acid
CID 5312510
CID 59767666
CID 59767666
4-hydroxyhept-3-enoic acid
CID 88690122
hydrogen peroxide;propane
CID 18348147
acetic acid;azane;propane
CID 173127482
alumane;propanoic acid
CID 173234599
nickel;propanoic acid
CID 54601332

Frequently Asked Questions

What is the IUPAC name of propane;tris(3-sulfanylidenepropanoic acid)?
The IUPAC name of propane;tris(3-sulfanylidenepropanoic acid) (CID 173070034) is propane;tris(3-sulfanylidenepropanoic acid).
What is the SMILES notation for propane;tris(3-sulfanylidenepropanoic acid)?
The canonical SMILES for propane;tris(3-sulfanylidenepropanoic acid) is CCC.O=C(O)CC=S.O=C(O)CC=S.O=C(O)CC=S.
What is the InChIKey of propane;tris(3-sulfanylidenepropanoic acid)?
The InChIKey is YPAIFFUDZSMKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H4O2S.C3H8/c3*4-3(5)1-2-6;1-3-2/h3*2H,1H2,(H,4,5);3H2,1-2H3.
What are the key properties of propane;tris(3-sulfanylidenepropanoic acid)?
propane;tris(3-sulfanylidenepropanoic acid) has a molecular weight of 356.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane;tris(3-sulfanylidenepropanoic acid) is sourced from PubChem (CID 173070034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).