1-ethylsulfinyl-8-isothiocyanatooctane

C11H21NOS2 — CID 12003870

IUPAC1-ethylsulfinyl-8-isothiocyanatooctane
SMILESCCS(=O)CCCCCCCCN=C=S
InChIInChI=1S/C11H21NOS2/c1-2-15(13)10-8-6-4-3-5-7-9-12-11-14/h2-10H2,1H3
InChIKeyIWPRYONOURJWQI-UHFFFAOYSA-N
MW247.43 g/mol
LogP3.20
Rot. Bonds10

About 1-ethylsulfinyl-8-isothiocyanatooctane

1-ethylsulfinyl-8-isothiocyanatooctane (PubChem CID 12003870) has the molecular formula C11H21NOS2 and a molecular weight of 247.43 g/mol. Its IUPAC name is 1-ethylsulfinyl-8-isothiocyanatooctane.

Molecular Properties

Compound Name1-ethylsulfinyl-8-isothiocyanatooctane
PubChem CID12003870
Molecular FormulaC11H21NOS2
Molecular Weight247.43 g/mol
Exact Mass247.11
IUPAC Name1-ethylsulfinyl-8-isothiocyanatooctane
SMILESCCS(=O)CCCCCCCCN=C=S
InChIInChI=1S/C11H21NOS2/c1-2-15(13)10-8-6-4-3-5-7-9-12-11-14/h2-10H2,1H3
InChIKeyIWPRYONOURJWQI-UHFFFAOYSA-N
XLogP3.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(isothiocyanatomethylsulfinyl)ethane
CID 139808850
sodium;hydride;1-isothiocyanatododecane
CID 173360383
1-ethylsulfinylhexane
CID 18965294
1-ethylsulfinyloctane
CID 54141160
1-isothiocyanatotetracosane
CID 175827875
1-(4-isothiocyanatobutylsulfinylmethyl)-4-methoxybenzene
CID 71699230
1-isothiocyanatopentane;λ2-stannane
CID 173286662
[(S)-4-isothiocyanatobutylsulfinyl]cyclopentane
CID 129373979
3-isothiocyanato-N,N-dipropylpropan-1-amine
CID 154188985
1-isothiocyanato-9-methylsulfonylnonane
CID 24989685
1-(4-isothiocyanatobutylsulfinyl)ethylbenzene
CID 150724281

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfinyl-8-isothiocyanatooctane?
The IUPAC name of 1-ethylsulfinyl-8-isothiocyanatooctane (CID 12003870) is 1-ethylsulfinyl-8-isothiocyanatooctane.
What is the SMILES notation for 1-ethylsulfinyl-8-isothiocyanatooctane?
The canonical SMILES for 1-ethylsulfinyl-8-isothiocyanatooctane is CCS(=O)CCCCCCCCN=C=S.
What is the InChIKey of 1-ethylsulfinyl-8-isothiocyanatooctane?
The InChIKey is IWPRYONOURJWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS2/c1-2-15(13)10-8-6-4-3-5-7-9-12-11-14/h2-10H2,1H3.
What are the key properties of 1-ethylsulfinyl-8-isothiocyanatooctane?
1-ethylsulfinyl-8-isothiocyanatooctane has a molecular weight of 247.43 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfinyl-8-isothiocyanatooctane is sourced from PubChem (CID 12003870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).