1-(isothiocyanatomethylsulfinyl)octane

C10H19NOS2 — CID 171775153

IUPAC1-(isothiocyanatomethylsulfinyl)octane
SMILESCCCCCCCCS(=O)CN=C=S
InChIInChI=1S/C10H19NOS2/c1-2-3-4-5-6-7-8-14(12)10-11-9-13/h2-8,10H2,1H3
InChIKeyJJODXKLOIGVMOH-UHFFFAOYSA-N
MW233.40 g/mol
LogP3.16
Rot. Bonds9

About 1-(isothiocyanatomethylsulfinyl)octane

1-(isothiocyanatomethylsulfinyl)octane (PubChem CID 171775153) has the molecular formula C10H19NOS2 and a molecular weight of 233.40 g/mol. Its IUPAC name is 1-(isothiocyanatomethylsulfinyl)octane.

Molecular Properties

Compound Name1-(isothiocyanatomethylsulfinyl)octane
PubChem CID171775153
Molecular FormulaC10H19NOS2
Molecular Weight233.40 g/mol
Exact Mass233.09
IUPAC Name1-(isothiocyanatomethylsulfinyl)octane
SMILESCCCCCCCCS(=O)CN=C=S
InChIInChI=1S/C10H19NOS2/c1-2-3-4-5-6-7-8-14(12)10-11-9-13/h2-8,10H2,1H3
InChIKeyJJODXKLOIGVMOH-UHFFFAOYSA-N
XLogP3.16
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.16
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)ethane
CID 139808850
1-ethylsulfinyl-8-isothiocyanatooctane
CID 12003870
1-heptadecylsulfinylheptadecane
CID 54059826
1-ethylsulfinyloctane
CID 54141160
1-ethylsulfinylhexane
CID 18965294
1-isothiocyanatotetracosane
CID 175827875
tetradecylsulfinylmethanol
CID 88782233
sodium;hydride;1-isothiocyanatododecane
CID 173360383
3-dodecylsulfinylprop-1-en-2-ol
CID 88815139
1-isothiocyanatopentane;λ2-stannane
CID 173286662
N-methyl-2-pentylsulfinylethanamine
CID 107758823
1-methylsulfinylicosane
CID 53482744

Frequently Asked Questions

What is the IUPAC name of 1-(isothiocyanatomethylsulfinyl)octane?
The IUPAC name of 1-(isothiocyanatomethylsulfinyl)octane (CID 171775153) is 1-(isothiocyanatomethylsulfinyl)octane.
What is the SMILES notation for 1-(isothiocyanatomethylsulfinyl)octane?
The canonical SMILES for 1-(isothiocyanatomethylsulfinyl)octane is CCCCCCCCS(=O)CN=C=S.
What is the InChIKey of 1-(isothiocyanatomethylsulfinyl)octane?
The InChIKey is JJODXKLOIGVMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS2/c1-2-3-4-5-6-7-8-14(12)10-11-9-13/h2-8,10H2,1H3.
What are the key properties of 1-(isothiocyanatomethylsulfinyl)octane?
1-(isothiocyanatomethylsulfinyl)octane has a molecular weight of 233.40 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isothiocyanatomethylsulfinyl)octane is sourced from PubChem (CID 171775153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).