(1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine

C4H8Cl3NS2 — CID 154990295

IUPAC(1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine
SMILESCSS[C@@H](N)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H8Cl3NS2/c1-9-10-3(8)2-4(5,6)7/h3H,2,8H2,1H3/t3-/m1/s1
InChIKeyMNEWMJMMPKFXSW-GSVOUGTGSA-N
MW240.61 g/mol
LogP3.04
Rot. Bonds3

About (1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine

(1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine (PubChem CID 154990295) has the molecular formula C4H8Cl3NS2 and a molecular weight of 240.61 g/mol. Its IUPAC name is (1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine.

Molecular Properties

Compound Name(1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine
PubChem CID154990295
Molecular FormulaC4H8Cl3NS2
Molecular Weight240.61 g/mol
Exact Mass238.92
IUPAC Name(1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine
SMILESCSS[C@@H](N)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H8Cl3NS2/c1-9-10-3(8)2-4(5,6)7/h3H,2,8H2,1H3/t3-/m1/s1
InChIKeyMNEWMJMMPKFXSW-GSVOUGTGSA-N
XLogP3.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine?
The IUPAC name of (1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine (CID 154990295) is (1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine.
What is the SMILES notation for (1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine?
The canonical SMILES for (1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine is CSS[C@@H](N)CC(Cl)(Cl)Cl.
What is the InChIKey of (1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine?
The InChIKey is MNEWMJMMPKFXSW-GSVOUGTGSA-N. The full InChI is InChI=1S/C4H8Cl3NS2/c1-9-10-3(8)2-4(5,6)7/h3H,2,8H2,1H3/t3-/m1/s1.
What are the key properties of (1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine?
(1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine has a molecular weight of 240.61 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3,3,3-trichloro-1-(methyldisulfanyl)propan-1-amine is sourced from PubChem (CID 154990295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).