methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine

C6H14Cl3NS — CID 87350667

IUPACmethylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine
SMILESCC(C)(CCl)N(Cl)Cl.CSC
InChIInChI=1S/C4H8Cl3N.C2H6S/c1-4(2,3-5)8(6)7;1-3-2/h3H2,1-2H3;1-2H3
InChIKeyYVICIUIIWGZRNW-UHFFFAOYSA-N
MW238.61 g/mol
LogP3.59
Rot. Bonds2

About methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine

methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine (PubChem CID 87350667) has the molecular formula C6H14Cl3NS and a molecular weight of 238.61 g/mol. Its IUPAC name is methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine.

Molecular Properties

Compound Namemethylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine
PubChem CID87350667
Molecular FormulaC6H14Cl3NS
Molecular Weight238.61 g/mol
Exact Mass236.99
IUPAC Namemethylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine
SMILESCC(C)(CCl)N(Cl)Cl.CSC
InChIInChI=1S/C4H8Cl3N.C2H6S/c1-4(2,3-5)8(6)7;1-3-2/h3H2,1-2H3;1-2H3
InChIKeyYVICIUIIWGZRNW-UHFFFAOYSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.61
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine?
The IUPAC name of methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine (CID 87350667) is methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine.
What is the SMILES notation for methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine?
The canonical SMILES for methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine is CC(C)(CCl)N(Cl)Cl.CSC.
What is the InChIKey of methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine?
The InChIKey is YVICIUIIWGZRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl3N.C2H6S/c1-4(2,3-5)8(6)7;1-3-2/h3H2,1-2H3;1-2H3.
What are the key properties of methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine?
methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine has a molecular weight of 238.61 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethane;N,N,1-trichloro-2-methylpropan-2-amine is sourced from PubChem (CID 87350667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).