methane;N-propylsulfanylaniline;propyl thiohypochlorite

C13H24ClNS2 — CID 145239211

IUPACmethane;N-propylsulfanylaniline;propyl thiohypochlorite
SMILESC.CCCSCl.CCCSNc1ccccc1
InChIInChI=1S/C9H13NS.C3H7ClS.CH4/c1-2-8-11-10-9-6-4-3-5-7-9;1-2-3-5-4;/h3-7,10H,2,8H2,1H3;2-3H2,1H3;1H4
InChIKeyHTHPBGJHCCOAER-UHFFFAOYSA-N
MW293.93 g/mol
LogP6.08
Rot. Bonds6

About methane;N-propylsulfanylaniline;propyl thiohypochlorite

methane;N-propylsulfanylaniline;propyl thiohypochlorite (PubChem CID 145239211) has the molecular formula C13H24ClNS2 and a molecular weight of 293.93 g/mol. Its IUPAC name is methane;N-propylsulfanylaniline;propyl thiohypochlorite.

Molecular Properties

Compound Namemethane;N-propylsulfanylaniline;propyl thiohypochlorite
PubChem CID145239211
Molecular FormulaC13H24ClNS2
Molecular Weight293.93 g/mol
Exact Mass293.10
IUPAC Namemethane;N-propylsulfanylaniline;propyl thiohypochlorite
SMILESC.CCCSCl.CCCSNc1ccccc1
InChIInChI=1S/C9H13NS.C3H7ClS.CH4/c1-2-8-11-10-9-6-4-3-5-7-9;1-2-3-5-4;/h3-7,10H,2,8H2,1H3;2-3H2,1H3;1H4
InChIKeyHTHPBGJHCCOAER-UHFFFAOYSA-N
XLogP6.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.93
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;N-propylsulfanylaniline;propyl thiohypochlorite?
The IUPAC name of methane;N-propylsulfanylaniline;propyl thiohypochlorite (CID 145239211) is methane;N-propylsulfanylaniline;propyl thiohypochlorite.
What is the SMILES notation for methane;N-propylsulfanylaniline;propyl thiohypochlorite?
The canonical SMILES for methane;N-propylsulfanylaniline;propyl thiohypochlorite is C.CCCSCl.CCCSNc1ccccc1.
What is the InChIKey of methane;N-propylsulfanylaniline;propyl thiohypochlorite?
The InChIKey is HTHPBGJHCCOAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C3H7ClS.CH4/c1-2-8-11-10-9-6-4-3-5-7-9;1-2-3-5-4;/h3-7,10H,2,8H2,1H3;2-3H2,1H3;1H4.
What are the key properties of methane;N-propylsulfanylaniline;propyl thiohypochlorite?
methane;N-propylsulfanylaniline;propyl thiohypochlorite has a molecular weight of 293.93 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-propylsulfanylaniline;propyl thiohypochlorite is sourced from PubChem (CID 145239211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).