2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol

C9H11ClOS2 — CID 116872541

IUPAC2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol
SMILESSCCC1(c2ccc(Cl)s2)COC1
InChIInChI=1S/C9H11ClOS2/c10-8-2-1-7(13-8)9(3-4-12)5-11-6-9/h1-2,12H,3-6H2
InChIKeyDVFYUDXQMFWKCC-UHFFFAOYSA-N
MW234.77 g/mol
LogP2.99
Rot. Bonds3

About 2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol

2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol (PubChem CID 116872541) has the molecular formula C9H11ClOS2 and a molecular weight of 234.77 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol.

Molecular Properties

Compound Name2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol
PubChem CID116872541
Molecular FormulaC9H11ClOS2
Molecular Weight234.77 g/mol
Exact Mass233.99
IUPAC Name2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol
SMILESSCCC1(c2ccc(Cl)s2)COC1
InChIInChI=1S/C9H11ClOS2/c10-8-2-1-7(13-8)9(3-4-12)5-11-6-9/h1-2,12H,3-6H2
InChIKeyDVFYUDXQMFWKCC-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol?
The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol (CID 116872541) is 2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol.
What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol?
The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol is SCCC1(c2ccc(Cl)s2)COC1.
What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol?
The InChIKey is DVFYUDXQMFWKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClOS2/c10-8-2-1-7(13-8)9(3-4-12)5-11-6-9/h1-2,12H,3-6H2.
What are the key properties of 2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol?
2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol has a molecular weight of 234.77 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothiophen-2-yl)oxetan-3-yl]ethanethiol is sourced from PubChem (CID 116872541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).