3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine

C5H8Cl3NS — CID 174177159

IUPAC3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine
SMILESNCCCSC(Cl)=C(Cl)Cl
InChIInChI=1S/C5H8Cl3NS/c6-4(7)5(8)10-3-1-2-9/h1-3,9H2
InChIKeyBKPZSWRVDKXZAJ-UHFFFAOYSA-N
MW220.55 g/mol
LogP2.91
Rot. Bonds4

About 3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine

3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine (PubChem CID 174177159) has the molecular formula C5H8Cl3NS and a molecular weight of 220.55 g/mol. Its IUPAC name is 3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine
PubChem CID174177159
Molecular FormulaC5H8Cl3NS
Molecular Weight220.55 g/mol
Exact Mass218.94
IUPAC Name3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine
SMILESNCCCSC(Cl)=C(Cl)Cl
InChIInChI=1S/C5H8Cl3NS/c6-4(7)5(8)10-3-1-2-9/h1-3,9H2
InChIKeyBKPZSWRVDKXZAJ-UHFFFAOYSA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine?
The IUPAC name of 3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine (CID 174177159) is 3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine is NCCCSC(Cl)=C(Cl)Cl.
What is the InChIKey of 3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine?
The InChIKey is BKPZSWRVDKXZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl3NS/c6-4(7)5(8)10-3-1-2-9/h1-3,9H2.
What are the key properties of 3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine?
3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine has a molecular weight of 220.55 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-trichloroethenylsulfanyl)propan-1-amine is sourced from PubChem (CID 174177159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).