1-(1,3-dioxan-2-yl)ethanethiol

C6H12O2S — CID 144550706

IUPAC1-(1,3-dioxan-2-yl)ethanethiol
SMILESCC(S)C1OCCCO1
InChIInChI=1S/C6H12O2S/c1-5(9)6-7-3-2-4-8-6/h5-6,9H,2-4H2,1H3
InChIKeyRNOLOENSVMGPNM-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.07
Rot. Bonds1

About 1-(1,3-dioxan-2-yl)ethanethiol

1-(1,3-dioxan-2-yl)ethanethiol (PubChem CID 144550706) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 1-(1,3-dioxan-2-yl)ethanethiol.

Molecular Properties

Compound Name1-(1,3-dioxan-2-yl)ethanethiol
PubChem CID144550706
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name1-(1,3-dioxan-2-yl)ethanethiol
SMILESCC(S)C1OCCCO1
InChIInChI=1S/C6H12O2S/c1-5(9)6-7-3-2-4-8-6/h5-6,9H,2-4H2,1H3
InChIKeyRNOLOENSVMGPNM-UHFFFAOYSA-N
XLogP1.07
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.07
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

1-(1,3-dioxolan-2-yl)ethanethiol
CID 123704944
2-butan-2-yl-1,3-dioxane
CID 20509708
magnesium;2-(1-bromoethyl)-1,3-dioxane;hydride
CID 173097852
(2R)-2-(1,3-dioxan-2-yl)propan-1-amine
CID 94252080
2-(2-methylpentan-3-yl)-1,3-dioxane
CID 170568150
1-(oxiran-2-yl)ethanethiol
CID 141230840
(2S)-1-(1,3-dioxan-2-yl)propan-2-ol
CID 14290520
2-(2-methylpropyl)-1,3-dioxane;2-(2-methylpropyl)-1,3-dioxolane
CID 157085874
methane;2-methylpropane;oxetane
CID 160642963
methane;2-methyl-1,3-dioxane
CID 144526875
1-(1,3-dioxan-2-yl)propan-2-amine
CID 82111184
2-dodecan-5-yl-1,3-dioxane
CID 174238614

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-2-yl)ethanethiol?
The IUPAC name of 1-(1,3-dioxan-2-yl)ethanethiol (CID 144550706) is 1-(1,3-dioxan-2-yl)ethanethiol.
What is the SMILES notation for 1-(1,3-dioxan-2-yl)ethanethiol?
The canonical SMILES for 1-(1,3-dioxan-2-yl)ethanethiol is CC(S)C1OCCCO1.
What is the InChIKey of 1-(1,3-dioxan-2-yl)ethanethiol?
The InChIKey is RNOLOENSVMGPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-5(9)6-7-3-2-4-8-6/h5-6,9H,2-4H2,1H3.
What are the key properties of 1-(1,3-dioxan-2-yl)ethanethiol?
1-(1,3-dioxan-2-yl)ethanethiol has a molecular weight of 148.23 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxan-2-yl)ethanethiol is sourced from PubChem (CID 144550706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).