dichloromethane;isothiocyanatoethane

C4H7Cl2NS — CID 175012797

IUPACdichloromethane;isothiocyanatoethane
SMILESCCN=C=S.ClCCl
InChIInChI=1S/C3H5NS.CH2Cl2/c1-2-4-3-5;2-1-3/h2H2,1H3;1H2
InChIKeyLIJJXBQCDUIPGS-UHFFFAOYSA-N
MW172.08 g/mol
LogP2.53
Rot. Bonds1

About dichloromethane;isothiocyanatoethane

dichloromethane;isothiocyanatoethane (PubChem CID 175012797) has the molecular formula C4H7Cl2NS and a molecular weight of 172.08 g/mol. Its IUPAC name is dichloromethane;isothiocyanatoethane.

Molecular Properties

Compound Namedichloromethane;isothiocyanatoethane
PubChem CID175012797
Molecular FormulaC4H7Cl2NS
Molecular Weight172.08 g/mol
Exact Mass170.97
IUPAC Namedichloromethane;isothiocyanatoethane
SMILESCCN=C=S.ClCCl
InChIInChI=1S/C3H5NS.CH2Cl2/c1-2-4-3-5;2-1-3/h2H2,1H3;1H2
InChIKeyLIJJXBQCDUIPGS-UHFFFAOYSA-N
XLogP2.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.08
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

isothiocyanatoethane;mercury
CID 88726277
chlorobenzene;isothiocyanatoethane
CID 175322186
N,N'-diethylmethanediimine;isocyanatoethane;isothiocyanatoethane
CID 167685038
1-chloro-4-isothiocyanatobut-2-yne
CID 10820670
isothiocyanatomethylsulfanylethane
CID 11528348
1-isothiocyanatotetracosane
CID 175827875
1-isothiocyanatopentane;λ2-stannane
CID 173286662
1-amino-3-ethylthiourea;aminomethanol;ethylazanium;isothiocyanatoethane
CID 159526035
sodium;hydride;1-isothiocyanatododecane
CID 173360383
1-(isothiocyanatomethylsulfinyl)ethane
CID 139808850
diethyl-isothiocyanato-methylsilane
CID 54080505
N-ethyl-2-isothiocyanato-N-methylethanamine
CID 62640150

Frequently Asked Questions

What is the IUPAC name of dichloromethane;isothiocyanatoethane?
The IUPAC name of dichloromethane;isothiocyanatoethane (CID 175012797) is dichloromethane;isothiocyanatoethane.
What is the SMILES notation for dichloromethane;isothiocyanatoethane?
The canonical SMILES for dichloromethane;isothiocyanatoethane is CCN=C=S.ClCCl.
What is the InChIKey of dichloromethane;isothiocyanatoethane?
The InChIKey is LIJJXBQCDUIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NS.CH2Cl2/c1-2-4-3-5;2-1-3/h2H2,1H3;1H2.
What are the key properties of dichloromethane;isothiocyanatoethane?
dichloromethane;isothiocyanatoethane has a molecular weight of 172.08 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;isothiocyanatoethane is sourced from PubChem (CID 175012797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).