chloro(oxiran-2-yl)methanethiol

C3H5ClOS — CID 150587665

IUPACchloro(oxiran-2-yl)methanethiol
SMILESSC(Cl)C1CO1
InChIInChI=1S/C3H5ClOS/c4-3(6)2-1-5-2/h2-3,6H,1H2
InChIKeyIPEQWGIVICQAKF-UHFFFAOYSA-N
MW124.59 g/mol
LogP0.88
Rot. Bonds1

About chloro(oxiran-2-yl)methanethiol

chloro(oxiran-2-yl)methanethiol (PubChem CID 150587665) has the molecular formula C3H5ClOS and a molecular weight of 124.59 g/mol. Its IUPAC name is chloro(oxiran-2-yl)methanethiol.

Molecular Properties

Compound Namechloro(oxiran-2-yl)methanethiol
PubChem CID150587665
Molecular FormulaC3H5ClOS
Molecular Weight124.59 g/mol
Exact Mass123.97
IUPAC Namechloro(oxiran-2-yl)methanethiol
SMILESSC(Cl)C1CO1
InChIInChI=1S/C3H5ClOS/c4-3(6)2-1-5-2/h2-3,6H,1H2
InChIKeyIPEQWGIVICQAKF-UHFFFAOYSA-N
XLogP0.88
TPSA12.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.59
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(oxiran-2-yl)ethanethiol
CID 141230840
chloro(oxiran-2-yl)methanamine;hydrate
CID 173344099
(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
amino-[chloro(oxiran-2-yl)methyl]-dimethylazanium
CID 87096210
2-pentan-3-yloxirane
CID 22563957
2-(difluoromethyl)-4-methyloxolane
CID 171762021
bis[(2S)-oxiran-2-yl]methanol
CID 13025415
(2R)-2-[(1R)-1-bromopropyl]oxirane
CID 86648813
2-butan-2-yloxirane;methane
CID 161408982
2-[1-[2-[1-(oxiran-2-yl)ethoxy]ethoxy]ethyl]oxirane
CID 87443320
(1S)-2-methyl-1-[(2S)-oxiran-2-yl]propan-1-ol
CID 12636241

Frequently Asked Questions

What is the IUPAC name of chloro(oxiran-2-yl)methanethiol?
The IUPAC name of chloro(oxiran-2-yl)methanethiol (CID 150587665) is chloro(oxiran-2-yl)methanethiol.
What is the SMILES notation for chloro(oxiran-2-yl)methanethiol?
The canonical SMILES for chloro(oxiran-2-yl)methanethiol is SC(Cl)C1CO1.
What is the InChIKey of chloro(oxiran-2-yl)methanethiol?
The InChIKey is IPEQWGIVICQAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClOS/c4-3(6)2-1-5-2/h2-3,6H,1H2.
What are the key properties of chloro(oxiran-2-yl)methanethiol?
chloro(oxiran-2-yl)methanethiol has a molecular weight of 124.59 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(oxiran-2-yl)methanethiol is sourced from PubChem (CID 150587665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).