[chloro(dideuterio)methyl]sulfanyl-trideuteriomethane

C2H5ClS — CID 44513046

IUPAC[chloro(dideuterio)methyl]sulfanyl-trideuteriomethane
SMILES[2H]C([2H])([2H])SC([2H])([2H])Cl
InChIInChI=1S/C2H5ClS/c1-4-2-3/h2H2,1H3/i1D3,2D2
InChIKeyJWMLCCRPDOIBAV-ZBJDZAJPSA-N
MW101.61 g/mol
LogP1.55
Rot. Bonds2

About [chloro(dideuterio)methyl]sulfanyl-trideuteriomethane

[chloro(dideuterio)methyl]sulfanyl-trideuteriomethane (PubChem CID 44513046) has the molecular formula C2H5ClS and a molecular weight of 101.61 g/mol. Its IUPAC name is [chloro(dideuterio)methyl]sulfanyl-trideuteriomethane.

Molecular Properties

Compound Name[chloro(dideuterio)methyl]sulfanyl-trideuteriomethane
PubChem CID44513046
Molecular FormulaC2H5ClS
Molecular Weight101.61 g/mol
Exact Mass101.01
IUPAC Name[chloro(dideuterio)methyl]sulfanyl-trideuteriomethane
SMILES[2H]C([2H])([2H])SC([2H])([2H])Cl
InChIInChI=1S/C2H5ClS/c1-4-2-3/h2H2,1H3/i1D3,2D2
InChIKeyJWMLCCRPDOIBAV-ZBJDZAJPSA-N
XLogP1.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.61
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [chloro(dideuterio)methyl]sulfanyl-trideuteriomethane?
The IUPAC name of [chloro(dideuterio)methyl]sulfanyl-trideuteriomethane (CID 44513046) is [chloro(dideuterio)methyl]sulfanyl-trideuteriomethane.
What is the SMILES notation for [chloro(dideuterio)methyl]sulfanyl-trideuteriomethane?
The canonical SMILES for [chloro(dideuterio)methyl]sulfanyl-trideuteriomethane is [2H]C([2H])([2H])SC([2H])([2H])Cl.
What is the InChIKey of [chloro(dideuterio)methyl]sulfanyl-trideuteriomethane?
The InChIKey is JWMLCCRPDOIBAV-ZBJDZAJPSA-N. The full InChI is InChI=1S/C2H5ClS/c1-4-2-3/h2H2,1H3/i1D3,2D2.
What are the key properties of [chloro(dideuterio)methyl]sulfanyl-trideuteriomethane?
[chloro(dideuterio)methyl]sulfanyl-trideuteriomethane has a molecular weight of 101.61 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(dideuterio)methyl]sulfanyl-trideuteriomethane is sourced from PubChem (CID 44513046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).