1-isothiocyanato-9-methylsulfonylnonane

C11H21NO2S2 — CID 24989685

IUPAC1-isothiocyanato-9-methylsulfonylnonane
SMILESCS(=O)(=O)CCCCCCCCCN=C=S
InChIInChI=1S/C11H21NO2S2/c1-16(13,14)10-8-6-4-2-3-5-7-9-12-11-15/h2-10H2,1H3
InChIKeyKUVPZIOOVXAARI-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.86
Rot. Bonds10

About 1-isothiocyanato-9-methylsulfonylnonane

1-isothiocyanato-9-methylsulfonylnonane (PubChem CID 24989685) has the molecular formula C11H21NO2S2 and a molecular weight of 263.43 g/mol. Its IUPAC name is 1-isothiocyanato-9-methylsulfonylnonane.

Molecular Properties

Compound Name1-isothiocyanato-9-methylsulfonylnonane
PubChem CID24989685
Molecular FormulaC11H21NO2S2
Molecular Weight263.43 g/mol
Exact Mass263.10
IUPAC Name1-isothiocyanato-9-methylsulfonylnonane
SMILESCS(=O)(=O)CCCCCCCCCN=C=S
InChIInChI=1S/C11H21NO2S2/c1-16(13,14)10-8-6-4-2-3-5-7-9-12-11-15/h2-10H2,1H3
InChIKeyKUVPZIOOVXAARI-UHFFFAOYSA-N
XLogP2.86
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1-isothiocyanato-9-methylsulfonylnonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-isothiocyanatotetracosane
CID 175827875
1-methylsulfonylnonane
CID 19089493
sodium;hydride;1-isothiocyanatododecane
CID 173360383
9-methylsulfonylnonan-1-amine
CID 101417644
6-isothiocyanatohexyl(oxo)sulfanium
CID 175238869
6-isothiocyanatohexane-2-thione
CID 118473814
1-ethylsulfinyl-8-isothiocyanatooctane
CID 12003870
1-isothiocyanato-8-sulfinylnonane
CID 174462436
sodium;hydride;2-isothiocyanatoethanesulfonic acid
CID 173312438
6-isothiocyanatohexan-2-ol
CID 15291783
6,6-dimethyl-1-methylsulfonylheptane
CID 157459266
3-methylsulfonylpropyl thiocyanate
CID 137495348

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-9-methylsulfonylnonane?
The IUPAC name of 1-isothiocyanato-9-methylsulfonylnonane (CID 24989685) is 1-isothiocyanato-9-methylsulfonylnonane.
What is the SMILES notation for 1-isothiocyanato-9-methylsulfonylnonane?
The canonical SMILES for 1-isothiocyanato-9-methylsulfonylnonane is CS(=O)(=O)CCCCCCCCCN=C=S.
What is the InChIKey of 1-isothiocyanato-9-methylsulfonylnonane?
The InChIKey is KUVPZIOOVXAARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S2/c1-16(13,14)10-8-6-4-2-3-5-7-9-12-11-15/h2-10H2,1H3.
What are the key properties of 1-isothiocyanato-9-methylsulfonylnonane?
1-isothiocyanato-9-methylsulfonylnonane has a molecular weight of 263.43 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-9-methylsulfonylnonane is sourced from PubChem (CID 24989685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).