chloro(2-chloroethoxy)methanethiol

C3H6Cl2OS — CID 91093216

IUPACchloro(2-chloroethoxy)methanethiol
SMILESSC(Cl)OCCCl
InChIInChI=1S/C3H6Cl2OS/c4-1-2-6-3(5)7/h3,7H,1-2H2
InChIKeyLOCXTMRGIAZTLL-UHFFFAOYSA-N
MW161.05 g/mol
LogP1.69
Rot. Bonds3

About chloro(2-chloroethoxy)methanethiol

chloro(2-chloroethoxy)methanethiol (PubChem CID 91093216) has the molecular formula C3H6Cl2OS and a molecular weight of 161.05 g/mol. Its IUPAC name is chloro(2-chloroethoxy)methanethiol.

Molecular Properties

Compound Namechloro(2-chloroethoxy)methanethiol
PubChem CID91093216
Molecular FormulaC3H6Cl2OS
Molecular Weight161.05 g/mol
Exact Mass159.95
IUPAC Namechloro(2-chloroethoxy)methanethiol
SMILESSC(Cl)OCCCl
InChIInChI=1S/C3H6Cl2OS/c4-1-2-6-3(5)7/h3,7H,1-2H2
InChIKeyLOCXTMRGIAZTLL-UHFFFAOYSA-N
XLogP1.69
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.05
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 chloro(2-chloroethoxy)methanethiol?
The IUPAC name of chloro(2-chloroethoxy)methanethiol (CID 91093216) is chloro(2-chloroethoxy)methanethiol.
What is the SMILES notation for chloro(2-chloroethoxy)methanethiol?
The canonical SMILES for chloro(2-chloroethoxy)methanethiol is SC(Cl)OCCCl.
What is the InChIKey of chloro(2-chloroethoxy)methanethiol?
The InChIKey is LOCXTMRGIAZTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2OS/c4-1-2-6-3(5)7/h3,7H,1-2H2.
What are the key properties of chloro(2-chloroethoxy)methanethiol?
chloro(2-chloroethoxy)methanethiol has a molecular weight of 161.05 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(2-chloroethoxy)methanethiol is sourced from PubChem (CID 91093216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).