1,1,1-trichloropropane-2-thione

C3H3Cl3S — CID 139724549

IUPAC1,1,1-trichloropropane-2-thione
SMILESCC(=S)C(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3S/c1-2(7)3(4,5)6/h1H3
InChIKeyZLRUAVZOMKAKJB-UHFFFAOYSA-N
MW177.48 g/mol
LogP2.75
Rot. Bonds

About 1,1,1-trichloropropane-2-thione

1,1,1-trichloropropane-2-thione (PubChem CID 139724549) has the molecular formula C3H3Cl3S and a molecular weight of 177.48 g/mol. Its IUPAC name is 1,1,1-trichloropropane-2-thione.

Molecular Properties

Compound Name1,1,1-trichloropropane-2-thione
PubChem CID139724549
Molecular FormulaC3H3Cl3S
Molecular Weight177.48 g/mol
Exact Mass175.90
IUPAC Name1,1,1-trichloropropane-2-thione
SMILESCC(=S)C(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3S/c1-2(7)3(4,5)6/h1H3
InChIKeyZLRUAVZOMKAKJB-UHFFFAOYSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

chloromethane;thiocarbonyl dichloride
CID 175090712
1,1,1-tribromopropane-2-thione
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ethanethioamide;λ2-plumbane
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potassium ethanedithioate
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CID 123338882

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloropropane-2-thione?
The IUPAC name of 1,1,1-trichloropropane-2-thione (CID 139724549) is 1,1,1-trichloropropane-2-thione.
What is the SMILES notation for 1,1,1-trichloropropane-2-thione?
The canonical SMILES for 1,1,1-trichloropropane-2-thione is CC(=S)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloropropane-2-thione?
The InChIKey is ZLRUAVZOMKAKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3S/c1-2(7)3(4,5)6/h1H3.
What are the key properties of 1,1,1-trichloropropane-2-thione?
1,1,1-trichloropropane-2-thione has a molecular weight of 177.48 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloropropane-2-thione is sourced from PubChem (CID 139724549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).