3,3-dichloroprop-2-ene-1-thiol

C3H4Cl2S — CID 19843654

IUPAC3,3-dichloroprop-2-ene-1-thiol
SMILESSCC=C(Cl)Cl
InChIInChI=1S/C3H4Cl2S/c4-3(5)1-2-6/h1,6H,2H2
InChIKeyFUXUTJCTJCFGHG-UHFFFAOYSA-N
MW143.04 g/mol
LogP2.24
Rot. Bonds1

About 3,3-dichloroprop-2-ene-1-thiol

3,3-dichloroprop-2-ene-1-thiol (PubChem CID 19843654) has the molecular formula C3H4Cl2S and a molecular weight of 143.04 g/mol. Its IUPAC name is 3,3-dichloroprop-2-ene-1-thiol.

Molecular Properties

Compound Name3,3-dichloroprop-2-ene-1-thiol
PubChem CID19843654
Molecular FormulaC3H4Cl2S
Molecular Weight143.04 g/mol
Exact Mass141.94
IUPAC Name3,3-dichloroprop-2-ene-1-thiol
SMILESSCC=C(Cl)Cl
InChIInChI=1S/C3H4Cl2S/c4-3(5)1-2-6/h1,6H,2H2
InChIKeyFUXUTJCTJCFGHG-UHFFFAOYSA-N
XLogP2.24
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.04
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3,3-dichloroprop-2-ene-1-thiol?
The IUPAC name of 3,3-dichloroprop-2-ene-1-thiol (CID 19843654) is 3,3-dichloroprop-2-ene-1-thiol.
What is the SMILES notation for 3,3-dichloroprop-2-ene-1-thiol?
The canonical SMILES for 3,3-dichloroprop-2-ene-1-thiol is SCC=C(Cl)Cl.
What is the InChIKey of 3,3-dichloroprop-2-ene-1-thiol?
The InChIKey is FUXUTJCTJCFGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl2S/c4-3(5)1-2-6/h1,6H,2H2.
What are the key properties of 3,3-dichloroprop-2-ene-1-thiol?
3,3-dichloroprop-2-ene-1-thiol has a molecular weight of 143.04 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloroprop-2-ene-1-thiol is sourced from PubChem (CID 19843654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).