2-chloroethoxymethanethiol

C3H7ClOS — CID 57228753

IUPAC2-chloroethoxymethanethiol
SMILESSCOCCCl
InChIInChI=1S/C3H7ClOS/c4-1-2-5-3-6/h6H,1-3H2
InChIKeyPJHBOTFCMQNYBT-UHFFFAOYSA-N
MW126.61 g/mol
LogP1.13
Rot. Bonds3

About 2-chloroethoxymethanethiol

2-chloroethoxymethanethiol (PubChem CID 57228753) has the molecular formula C3H7ClOS and a molecular weight of 126.61 g/mol. Its IUPAC name is 2-chloroethoxymethanethiol.

Molecular Properties

Compound Name2-chloroethoxymethanethiol
PubChem CID57228753
Molecular FormulaC3H7ClOS
Molecular Weight126.61 g/mol
Exact Mass125.99
IUPAC Name2-chloroethoxymethanethiol
SMILESSCOCCCl
InChIInChI=1S/C3H7ClOS/c4-1-2-5-3-6/h6H,1-3H2
InChIKeyPJHBOTFCMQNYBT-UHFFFAOYSA-N
XLogP1.13
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.61
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethoxymethanethiol?
The IUPAC name of 2-chloroethoxymethanethiol (CID 57228753) is 2-chloroethoxymethanethiol.
What is the SMILES notation for 2-chloroethoxymethanethiol?
The canonical SMILES for 2-chloroethoxymethanethiol is SCOCCCl.
What is the InChIKey of 2-chloroethoxymethanethiol?
The InChIKey is PJHBOTFCMQNYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClOS/c4-1-2-5-3-6/h6H,1-3H2.
What are the key properties of 2-chloroethoxymethanethiol?
2-chloroethoxymethanethiol has a molecular weight of 126.61 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethoxymethanethiol is sourced from PubChem (CID 57228753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).