1,1,1-tribromopropane-2-thione

C3H3Br3S — CID 139724550

IUPAC1,1,1-tribromopropane-2-thione
SMILESCC(=S)C(Br)(Br)Br
InChIInChI=1S/C3H3Br3S/c1-2(7)3(4,5)6/h1H3
InChIKeyJTDUQTAGAPCQCS-UHFFFAOYSA-N
MW310.84 g/mol
LogP3.21
Rot. Bonds

About 1,1,1-tribromopropane-2-thione

1,1,1-tribromopropane-2-thione (PubChem CID 139724550) has the molecular formula C3H3Br3S and a molecular weight of 310.84 g/mol. Its IUPAC name is 1,1,1-tribromopropane-2-thione.

Molecular Properties

Compound Name1,1,1-tribromopropane-2-thione
PubChem CID139724550
Molecular FormulaC3H3Br3S
Molecular Weight310.84 g/mol
Exact Mass307.75
IUPAC Name1,1,1-tribromopropane-2-thione
SMILESCC(=S)C(Br)(Br)Br
InChIInChI=1S/C3H3Br3S/c1-2(7)3(4,5)6/h1H3
InChIKeyJTDUQTAGAPCQCS-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 53.21
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

1,1,1-trichloropropane-2-thione
CID 139724549
chloromethane;thiocarbonyl dichloride
CID 175090712
CID 5356914
CID 5356914
cobalt;bis(ethanethioic O-acid)
CID 178067462
2,2-dimethyl-3-sulfanylidenebutanenitrile
CID 154411588
bromo(trifluoro)methane;propan-2-one
CID 174337129
potassium ethanedithioate
CID 21335195
ethanethioamide;λ2-plumbane
CID 174888754
3-bromo-3-chloropentane-2,4-dione
CID 122225267
tert-butyl ethanedithioate
CID 160870150
(Z)-2-methylbut-2-enedithioic acid
CID 18646136
1,2,2-tribromopropane-1,1-diol
CID 118275935

Frequently Asked Questions

What is the IUPAC name of 1,1,1-tribromopropane-2-thione?
The IUPAC name of 1,1,1-tribromopropane-2-thione (CID 139724550) is 1,1,1-tribromopropane-2-thione.
What is the SMILES notation for 1,1,1-tribromopropane-2-thione?
The canonical SMILES for 1,1,1-tribromopropane-2-thione is CC(=S)C(Br)(Br)Br.
What is the InChIKey of 1,1,1-tribromopropane-2-thione?
The InChIKey is JTDUQTAGAPCQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Br3S/c1-2(7)3(4,5)6/h1H3.
What are the key properties of 1,1,1-tribromopropane-2-thione?
1,1,1-tribromopropane-2-thione has a molecular weight of 310.84 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tribromopropane-2-thione is sourced from PubChem (CID 139724550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).