1-(oxiran-2-yl)ethanethiol

C4H8OS — CID 141230840

IUPAC1-(oxiran-2-yl)ethanethiol
SMILESCC(S)C1CO1
InChIInChI=1S/C4H8OS/c1-3(6)4-2-5-4/h3-4,6H,2H2,1H3
InChIKeyTXQLYFFKPLKMRO-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.70
Rot. Bonds1

About 1-(oxiran-2-yl)ethanethiol

1-(oxiran-2-yl)ethanethiol (PubChem CID 141230840) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 1-(oxiran-2-yl)ethanethiol.

Molecular Properties

Compound Name1-(oxiran-2-yl)ethanethiol
PubChem CID141230840
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name1-(oxiran-2-yl)ethanethiol
SMILESCC(S)C1CO1
InChIInChI=1S/C4H8OS/c1-3(6)4-2-5-4/h3-4,6H,2H2,1H3
InChIKeyTXQLYFFKPLKMRO-UHFFFAOYSA-N
XLogP0.70
TPSA12.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chloro(oxiran-2-yl)methanethiol
CID 150587665
(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol
CID 12636241
1-(1,3-dioxolan-2-yl)ethanethiol
CID 123704944
(2R)-2-[(1R)-1-methoxyethyl]oxirane
CID 124579088
1-(1,3-dioxan-2-yl)ethanethiol
CID 144550706
(2R)-2-[(2S)-but-3-en-2-yl]oxirane
CID 10103123
2-[(2R)-oxiran-2-yl]propanoic acid
CID 54126922
(1S,2R)-3-methyl-1-[(2S)-oxiran-2-yl]butane-1,2-diol
CID 130928747
2-butan-2-yloxirane;methane
CID 161408982
1-(oxiran-2-yl)-N,N-bis(phosphanyl)ethanamine
CID 20718052
(1R)-1-[(2R)-oxiran-2-yl]-2-[(2S)-oxiran-2-yl]ethane-1,2-diol
CID 170000546
(1S,2R)-1-[(2S)-(2,3-13C2)oxiran-2-yl]-2-[(2R)-(2,3-13C2)oxiran-2-yl](1,2-13C2)ethane-1,2-diol
CID 169439479

Frequently Asked Questions

What is the IUPAC name of 1-(oxiran-2-yl)ethanethiol?
The IUPAC name of 1-(oxiran-2-yl)ethanethiol (CID 141230840) is 1-(oxiran-2-yl)ethanethiol.
What is the SMILES notation for 1-(oxiran-2-yl)ethanethiol?
The canonical SMILES for 1-(oxiran-2-yl)ethanethiol is CC(S)C1CO1.
What is the InChIKey of 1-(oxiran-2-yl)ethanethiol?
The InChIKey is TXQLYFFKPLKMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-3(6)4-2-5-4/h3-4,6H,2H2,1H3.
What are the key properties of 1-(oxiran-2-yl)ethanethiol?
1-(oxiran-2-yl)ethanethiol has a molecular weight of 104.17 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-yl)ethanethiol is sourced from PubChem (CID 141230840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).