acetic acid;(2S,3R)-2-methyloxolane-3-thiol

C7H14O3S — CID 162183479

IUPACacetic acid;(2S,3R)-2-methyloxolane-3-thiol
SMILESCC(=O)O.C[C@@H]1OCC[C@H]1S
InChIInChI=1S/C5H10OS.C2H4O2/c1-4-5(7)2-3-6-4;1-2(3)4/h4-5,7H,2-3H2,1H3;1H3,(H,3,4)/t4-,5+;/m0./s1
InChIKeyZPIUNDKPHNUHLC-UYXJWNHNSA-N
MW178.25 g/mol
LogP1.18
Rot. Bonds

About acetic acid;(2S,3R)-2-methyloxolane-3-thiol

acetic acid;(2S,3R)-2-methyloxolane-3-thiol (PubChem CID 162183479) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is acetic acid;(2S,3R)-2-methyloxolane-3-thiol.

Molecular Properties

Compound Nameacetic acid;(2S,3R)-2-methyloxolane-3-thiol
PubChem CID162183479
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Nameacetic acid;(2S,3R)-2-methyloxolane-3-thiol
SMILESCC(=O)O.C[C@@H]1OCC[C@H]1S
InChIInChI=1S/C5H10OS.C2H4O2/c1-4-5(7)2-3-6-4;1-2(3)4/h4-5,7H,2-3H2,1H3;1H3,(H,3,4)/t4-,5+;/m0./s1
InChIKeyZPIUNDKPHNUHLC-UYXJWNHNSA-N
XLogP1.18
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-methyloxolane-3-carboxylic acid
CID 54532975
1-[(2S,3R)-2-methyloxolan-3-yl]ethanone
CID 102014015
(2,4-dimethyloxan-3-yl) acetate
CID 77431814
3-(2-methyloxolan-3-yl)prop-2-ynoic acid
CID 79763735
(3R)-2-methyloxolan-3-ol
CID 89032581
methyl N-(2-methyloxolan-3-yl)carbamate
CID 115869605
2-methyl-3-[(2-methyloxolan-3-yl)amino]butanoic acid
CID 82725687
N-(2-methyloxolan-3-yl)-2-sulfanylpropanamide
CID 107033634
N-[1-(hydroxymethyl)cyclopropyl]-2-methyloxolane-3-carboxamide
CID 115885935
2,2-dimethyl-3-(2-methyloxolan-3-yl)sulfinylpropanoic acid
CID 107753126
1,4-dioxane;1-(2-sulfanyloxolan-3-yl)ethanone
CID 174965560
2-prop-1-en-2-yloxolane-3-carboxylic acid
CID 86775378

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S,3R)-2-methyloxolane-3-thiol?
The IUPAC name of acetic acid;(2S,3R)-2-methyloxolane-3-thiol (CID 162183479) is acetic acid;(2S,3R)-2-methyloxolane-3-thiol.
What is the SMILES notation for acetic acid;(2S,3R)-2-methyloxolane-3-thiol?
The canonical SMILES for acetic acid;(2S,3R)-2-methyloxolane-3-thiol is CC(=O)O.C[C@@H]1OCC[C@H]1S.
What is the InChIKey of acetic acid;(2S,3R)-2-methyloxolane-3-thiol?
The InChIKey is ZPIUNDKPHNUHLC-UYXJWNHNSA-N. The full InChI is InChI=1S/C5H10OS.C2H4O2/c1-4-5(7)2-3-6-4;1-2(3)4/h4-5,7H,2-3H2,1H3;1H3,(H,3,4)/t4-,5+;/m0./s1.
What are the key properties of acetic acid;(2S,3R)-2-methyloxolane-3-thiol?
acetic acid;(2S,3R)-2-methyloxolane-3-thiol has a molecular weight of 178.25 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S,3R)-2-methyloxolane-3-thiol is sourced from PubChem (CID 162183479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).