methanethiol;propane-1,2,3-triol

C4H12O3S — CID 19920877

IUPACmethanethiol;propane-1,2,3-triol
SMILESCS.OCC(O)CO
InChIInChI=1S/C3H8O3.CH4S/c4-1-3(6)2-5;1-2/h3-6H,1-2H2;2H,1H3
InChIKeyZDURSRYNHOJKNV-UHFFFAOYSA-N
MW140.20 g/mol
LogP-1.12
Rot. Bonds2

About methanethiol;propane-1,2,3-triol

methanethiol;propane-1,2,3-triol (PubChem CID 19920877) has the molecular formula C4H12O3S and a molecular weight of 140.20 g/mol. Its IUPAC name is methanethiol;propane-1,2,3-triol.

Molecular Properties

Compound Namemethanethiol;propane-1,2,3-triol
PubChem CID19920877
Molecular FormulaC4H12O3S
Molecular Weight140.20 g/mol
Exact Mass140.05
IUPAC Namemethanethiol;propane-1,2,3-triol
SMILESCS.OCC(O)CO
InChIInChI=1S/C3H8O3.CH4S/c4-1-3(6)2-5;1-2/h3-6H,1-2H2;2H,1H3
InChIKeyZDURSRYNHOJKNV-UHFFFAOYSA-N
XLogP-1.12
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.20
LogP ≤ 5-1.12
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

propane-1,2,3-triol;tetrahydrochloride
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gold;propane-1,2,3-triol
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CID 160843248
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
propane-1,2,3-triol;propan-2-ol;hydrochloride
CID 174488065
magnesium;propane-1,2,3-triol;dihydroxide
CID 159793120
bis(propane-1,2,3-triol);titanium;hydrate
CID 10422057
iron(2+);oxygen(2-);propane-1,2,3-triol
CID 157365497
CID 172765682
CID 172765682
potassium;hydride;propane-1,2,3-triol
CID 173019679
potassium;propane-1,2,3-triol;bromide
CID 160591555
molybdenum;propane-1,2,3-triol;hydrate
CID 172843449

Frequently Asked Questions

What is the IUPAC name of methanethiol;propane-1,2,3-triol?
The IUPAC name of methanethiol;propane-1,2,3-triol (CID 19920877) is methanethiol;propane-1,2,3-triol.
What is the SMILES notation for methanethiol;propane-1,2,3-triol?
The canonical SMILES for methanethiol;propane-1,2,3-triol is CS.OCC(O)CO.
What is the InChIKey of methanethiol;propane-1,2,3-triol?
The InChIKey is ZDURSRYNHOJKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.CH4S/c4-1-3(6)2-5;1-2/h3-6H,1-2H2;2H,1H3.
What are the key properties of methanethiol;propane-1,2,3-triol?
methanethiol;propane-1,2,3-triol has a molecular weight of 140.20 g/mol, XLogP of -1.12, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;propane-1,2,3-triol is sourced from PubChem (CID 19920877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).