6-isothiocyanatohexyl(oxo)sulfanium

C7H12NOS2+ — CID 175238869

IUPAC6-isothiocyanatohexyl(oxo)sulfanium
SMILESO=[S+]CCCCCCN=C=S
InChIInChI=1S/C7H12NOS2/c9-11-6-4-2-1-3-5-8-7-10/h1-6H2/q+1
InChIKeyKETCFECZGWDIAM-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.08
Rot. Bonds7

About 6-isothiocyanatohexyl(oxo)sulfanium

6-isothiocyanatohexyl(oxo)sulfanium (PubChem CID 175238869) has the molecular formula C7H12NOS2+ and a molecular weight of 190.31 g/mol. Its IUPAC name is 6-isothiocyanatohexyl(oxo)sulfanium.

Molecular Properties

Compound Name6-isothiocyanatohexyl(oxo)sulfanium
PubChem CID175238869
Molecular FormulaC7H12NOS2+
Molecular Weight190.31 g/mol
Exact Mass190.04
IUPAC Name6-isothiocyanatohexyl(oxo)sulfanium
SMILESO=[S+]CCCCCCN=C=S
InChIInChI=1S/C7H12NOS2/c9-11-6-4-2-1-3-5-8-7-10/h1-6H2/q+1
InChIKeyKETCFECZGWDIAM-UHFFFAOYSA-N
XLogP2.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-isothiocyanatotetracosane
CID 175827875
1-isothiocyanato-9-methylsulfonylnonane
CID 24989685
4-isothiocyanatobutan-1-ol
CID 11018901
sodium;hydride;1-isothiocyanatododecane
CID 173360383
1-isothiocyanatopentane;λ2-stannane
CID 173286662
1-ethylsulfinyl-8-isothiocyanatooctane
CID 12003870
1-isothiocyanato-8-sulfinylnonane
CID 174462436
oxo(undecyl)sulfanium
CID 174347950
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
6-isothiocyanatohexyl propanoate
CID 144983698

Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanatohexyl(oxo)sulfanium?
The IUPAC name of 6-isothiocyanatohexyl(oxo)sulfanium (CID 175238869) is 6-isothiocyanatohexyl(oxo)sulfanium.
What is the SMILES notation for 6-isothiocyanatohexyl(oxo)sulfanium?
The canonical SMILES for 6-isothiocyanatohexyl(oxo)sulfanium is O=[S+]CCCCCCN=C=S.
What is the InChIKey of 6-isothiocyanatohexyl(oxo)sulfanium?
The InChIKey is KETCFECZGWDIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NOS2/c9-11-6-4-2-1-3-5-8-7-10/h1-6H2/q+1.
What are the key properties of 6-isothiocyanatohexyl(oxo)sulfanium?
6-isothiocyanatohexyl(oxo)sulfanium has a molecular weight of 190.31 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanatohexyl(oxo)sulfanium is sourced from PubChem (CID 175238869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).