3-prop-2-enoxypropane-1-thiol

C6H12OS — CID 57270840

IUPAC3-prop-2-enoxypropane-1-thiol
SMILESC=CCOCCCS
InChIInChI=1S/C6H12OS/c1-2-4-7-5-3-6-8/h2,8H,1,3-6H2
InChIKeyDIRIHCZJRDCYHR-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.51
Rot. Bonds5

About 3-prop-2-enoxypropane-1-thiol

3-prop-2-enoxypropane-1-thiol (PubChem CID 57270840) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 3-prop-2-enoxypropane-1-thiol.

Molecular Properties

Compound Name3-prop-2-enoxypropane-1-thiol
PubChem CID57270840
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name3-prop-2-enoxypropane-1-thiol
SMILESC=CCOCCCS
InChIInChI=1S/C6H12OS/c1-2-4-7-5-3-6-8/h2,8H,1,3-6H2
InChIKeyDIRIHCZJRDCYHR-UHFFFAOYSA-N
XLogP1.51
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxypropane-1-thiol?
The IUPAC name of 3-prop-2-enoxypropane-1-thiol (CID 57270840) is 3-prop-2-enoxypropane-1-thiol.
What is the SMILES notation for 3-prop-2-enoxypropane-1-thiol?
The canonical SMILES for 3-prop-2-enoxypropane-1-thiol is C=CCOCCCS.
What is the InChIKey of 3-prop-2-enoxypropane-1-thiol?
The InChIKey is DIRIHCZJRDCYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-2-4-7-5-3-6-8/h2,8H,1,3-6H2.
What are the key properties of 3-prop-2-enoxypropane-1-thiol?
3-prop-2-enoxypropane-1-thiol has a molecular weight of 132.23 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxypropane-1-thiol is sourced from PubChem (CID 57270840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).