CID 132595858

C5H9O2S — CID 132595858

IUPAC—
SMILES[CH2]COC(=O)CCS
InChIInChI=1S/C5H9O2S/c1-2-7-5(6)3-4-8/h8H,1-4H2
InChIKeyAMQUCRZTFZINCF-UHFFFAOYSA-N
MW133.19 g/mol
LogP0.68
Rot. Bonds3

About CID 132595858

CID 132595858 (PubChem CID 132595858) has the molecular formula C5H9O2S and a molecular weight of 133.19 g/mol.

Molecular Properties

Compound NameCID 132595858
PubChem CID132595858
Molecular FormulaC5H9O2S
Molecular Weight133.19 g/mol
Exact Mass133.03
IUPAC Name—
SMILES[CH2]COC(=O)CCS
InChIInChI=1S/C5H9O2S/c1-2-7-5(6)3-4-8/h8H,1-4H2
InChIKeyAMQUCRZTFZINCF-UHFFFAOYSA-N
XLogP0.68
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-sulfanylpropanoate
CID 21625
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
azane;ethyl 3-sulfanylpropanoate;hydrate
CID 174908261
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
[2-(4-sulfanylbut-1-en-2-yloxymethyl)-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 88922889
cyclopropylmethyl 3-sulfanylpropanoate
CID 107018207
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
CID 21118791
10-hydroxydecyl 3-sulfanylpropanoate
CID 88779381

Frequently Asked Questions

What is the IUPAC name of CID 132595858?
The IUPAC name of CID 132595858 (CID 132595858) is not available.
What is the SMILES notation for CID 132595858?
The canonical SMILES for CID 132595858 is [CH2]COC(=O)CCS.
What is the InChIKey of CID 132595858?
The InChIKey is AMQUCRZTFZINCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O2S/c1-2-7-5(6)3-4-8/h8H,1-4H2.
What are the key properties of CID 132595858?
CID 132595858 has a molecular weight of 133.19 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132595858 is sourced from PubChem (CID 132595858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).