1-(isothiocyanatomethylsulfinyl)ethane

C4H7NOS2 — CID 139808850

IUPAC1-(isothiocyanatomethylsulfinyl)ethane
SMILESCCS(=O)CN=C=S
InChIInChI=1S/C4H7NOS2/c1-2-8(6)4-5-3-7/h2,4H2,1H3
InChIKeyDEZBOEWYIZXMON-UHFFFAOYSA-N
MW149.24 g/mol
LogP0.82
Rot. Bonds3

About 1-(isothiocyanatomethylsulfinyl)ethane

1-(isothiocyanatomethylsulfinyl)ethane (PubChem CID 139808850) has the molecular formula C4H7NOS2 and a molecular weight of 149.24 g/mol. Its IUPAC name is 1-(isothiocyanatomethylsulfinyl)ethane.

Molecular Properties

Compound Name1-(isothiocyanatomethylsulfinyl)ethane
PubChem CID139808850
Molecular FormulaC4H7NOS2
Molecular Weight149.24 g/mol
Exact Mass149.00
IUPAC Name1-(isothiocyanatomethylsulfinyl)ethane
SMILESCCS(=O)CN=C=S
InChIInChI=1S/C4H7NOS2/c1-2-8(6)4-5-3-7/h2,4H2,1H3
InChIKeyDEZBOEWYIZXMON-UHFFFAOYSA-N
XLogP0.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(isothiocyanatomethylsulfinyl)octane
CID 171775153
1-ethylsulfinyl-8-isothiocyanatooctane
CID 12003870
isothiocyanatoethane;mercury
CID 88726277
dichloromethane;isothiocyanatoethane
CID 175012797
1-ethylsulfinyl-N-methylpropan-2-imine
CID 171553270
sodium;hydride;1-isothiocyanatododecane
CID 173360383
N,N'-diethylmethanediimine;isocyanatoethane;isothiocyanatoethane
CID 167685038
1-isothiocyanatopentane;λ2-stannane
CID 173286662
isothiocyanatomethylsulfanylethane
CID 11528348
1-isothiocyanatotetracosane
CID 175827875
ethanesulfinamide;hydrochloride
CID 155487048
sodium ethanesulfinic acid
CID 19960758

Frequently Asked Questions

What is the IUPAC name of 1-(isothiocyanatomethylsulfinyl)ethane?
The IUPAC name of 1-(isothiocyanatomethylsulfinyl)ethane (CID 139808850) is 1-(isothiocyanatomethylsulfinyl)ethane.
What is the SMILES notation for 1-(isothiocyanatomethylsulfinyl)ethane?
The canonical SMILES for 1-(isothiocyanatomethylsulfinyl)ethane is CCS(=O)CN=C=S.
What is the InChIKey of 1-(isothiocyanatomethylsulfinyl)ethane?
The InChIKey is DEZBOEWYIZXMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS2/c1-2-8(6)4-5-3-7/h2,4H2,1H3.
What are the key properties of 1-(isothiocyanatomethylsulfinyl)ethane?
1-(isothiocyanatomethylsulfinyl)ethane has a molecular weight of 149.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isothiocyanatomethylsulfinyl)ethane is sourced from PubChem (CID 139808850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).