chlorobenzene;isothiocyanatoethane

C9H10ClNS — CID 175322186

IUPACchlorobenzene;isothiocyanatoethane
SMILESCCN=C=S.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C3H5NS/c7-6-4-2-1-3-5-6;1-2-4-3-5/h1-5H;2H2,1H3
InChIKeyRKDAQKMSKPGDJT-UHFFFAOYSA-N
MW199.71 g/mol
LogP3.45
Rot. Bonds1

About chlorobenzene;isothiocyanatoethane

chlorobenzene;isothiocyanatoethane (PubChem CID 175322186) has the molecular formula C9H10ClNS and a molecular weight of 199.71 g/mol. Its IUPAC name is chlorobenzene;isothiocyanatoethane.

Molecular Properties

Compound Namechlorobenzene;isothiocyanatoethane
PubChem CID175322186
Molecular FormulaC9H10ClNS
Molecular Weight199.71 g/mol
Exact Mass199.02
IUPAC Namechlorobenzene;isothiocyanatoethane
SMILESCCN=C=S.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C3H5NS/c7-6-4-2-1-3-5-6;1-2-4-3-5/h1-5H;2H2,1H3
InChIKeyRKDAQKMSKPGDJT-UHFFFAOYSA-N
XLogP3.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.71
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

chlorobenzene;chloroethane;hydrate
CID 174263890
benzene;chlorobenzene
CID 159657667
chlorobenzene;propane;toluene
CID 145259761
chlorobenzene;methanol
CID 20549646
bismuthane;chlorobenzene
CID 174535973
chlorobenzene;chromium
CID 139244081
azane;chlorobenzene
CID 20560159
1-ethyl-2-(isothiocyanatomethyl)benzene
CID 59147998
magnesium;chlorobenzene;chloride
CID 22400294
chlorobenzene;hydrazine
CID 69403092
chlorobenzene;titanium(4+);tetrachloride
CID 173055118
potassium;chlorobenzene;hydride
CID 173115077

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;isothiocyanatoethane?
The IUPAC name of chlorobenzene;isothiocyanatoethane (CID 175322186) is chlorobenzene;isothiocyanatoethane.
What is the SMILES notation for chlorobenzene;isothiocyanatoethane?
The canonical SMILES for chlorobenzene;isothiocyanatoethane is CCN=C=S.Clc1ccccc1.
What is the InChIKey of chlorobenzene;isothiocyanatoethane?
The InChIKey is RKDAQKMSKPGDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.C3H5NS/c7-6-4-2-1-3-5-6;1-2-4-3-5/h1-5H;2H2,1H3.
What are the key properties of chlorobenzene;isothiocyanatoethane?
chlorobenzene;isothiocyanatoethane has a molecular weight of 199.71 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;isothiocyanatoethane is sourced from PubChem (CID 175322186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).