butanoic acid;3-sulfanylpropane-1,2-diol

C7H16O4S — CID 122611449

IUPACbutanoic acid;3-sulfanylpropane-1,2-diol
SMILESCCCC(=O)O.OCC(O)CS
InChIInChI=1S/C4H8O2.C3H8O2S/c1-2-3-4(5)6;4-1-3(5)2-6/h2-3H2,1H3,(H,5,6);3-6H,1-2H2
InChIKeyYCAZBDCBYOTXJY-UHFFFAOYSA-N
MW196.27 g/mol
LogP0.14
Rot. Bonds4

About butanoic acid;3-sulfanylpropane-1,2-diol

butanoic acid;3-sulfanylpropane-1,2-diol (PubChem CID 122611449) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is butanoic acid;3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Namebutanoic acid;3-sulfanylpropane-1,2-diol
PubChem CID122611449
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Namebutanoic acid;3-sulfanylpropane-1,2-diol
SMILESCCCC(=O)O.OCC(O)CS
InChIInChI=1S/C4H8O2.C3H8O2S/c1-2-3-4(5)6;4-1-3(5)2-6/h2-3H2,1H3,(H,5,6);3-6H,1-2H2
InChIKeyYCAZBDCBYOTXJY-UHFFFAOYSA-N
XLogP0.14
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(octadecanoic acid);3-sulfanylpropane-1,2-diol
CID 158759954
magnesium;butanoic acid;hydride;propane-1,2,3-triol
CID 175320082
butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
butanoic acid;2,3-dihydroxypropanoic acid
CID 161118248
butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 87746367
tetrakis(hexanoic acid);bis(propane-1,2,3-triol)
CID 173047943
indigane;3-sulfanylpropane-1,2-diol
CID 173044217
dialuminum;butanoic acid
CID 175897781
butanoic acid;heptahydrofluoride
CID 172757824
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506
butanoic acid;dihydrochloride
CID 173423767

Frequently Asked Questions

What is the IUPAC name of butanoic acid;3-sulfanylpropane-1,2-diol?
The IUPAC name of butanoic acid;3-sulfanylpropane-1,2-diol (CID 122611449) is butanoic acid;3-sulfanylpropane-1,2-diol.
What is the SMILES notation for butanoic acid;3-sulfanylpropane-1,2-diol?
The canonical SMILES for butanoic acid;3-sulfanylpropane-1,2-diol is CCCC(=O)O.OCC(O)CS.
What is the InChIKey of butanoic acid;3-sulfanylpropane-1,2-diol?
The InChIKey is YCAZBDCBYOTXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H8O2S/c1-2-3-4(5)6;4-1-3(5)2-6/h2-3H2,1H3,(H,5,6);3-6H,1-2H2.
What are the key properties of butanoic acid;3-sulfanylpropane-1,2-diol?
butanoic acid;3-sulfanylpropane-1,2-diol has a molecular weight of 196.27 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 122611449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).