4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide

C11H16FNO3S — CID 115048817

IUPAC4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide
SMILESCC1(F)CC(N=C=O)(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C11H16FNO3S/c1-10(12)6-11(7-10,13-8-14)9-2-4-17(15,16)5-3-9/h9H,2-7H2,1H3
InChIKeyHBQQTQXUFYBCSA-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.41
Rot. Bonds2

About 4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide

4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide (PubChem CID 115048817) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide
PubChem CID115048817
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide
SMILESCC1(F)CC(N=C=O)(C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C11H16FNO3S/c1-10(12)6-11(7-10,13-8-14)9-2-4-17(15,16)5-3-9/h9H,2-7H2,1H3
InChIKeyHBQQTQXUFYBCSA-UHFFFAOYSA-N
XLogP1.41
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide
CID 115048075
4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine
CID 115033603
[1-(1,1-dioxothian-4-yl)-3-fluoro-3-methylcyclobutyl]methanamine
CID 115046493
4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine
CID 115026034
3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol
CID 115045580
1-(1,1-dioxothian-4-yl)-N-methylcyclopropan-1-amine
CID 84671818
4-(5-fluoro-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)thiane 1,1-dioxide
CID 115048853
(3S)-3-isocyanato-3-methylthiolane 1,1-dioxide
CID 7059090
3-(1,1-difluoroethyl)-3-isocyanatothietane 1,1-dioxide
CID 105464722
4-(2-azabicyclo[2.1.1]hexan-4-yl)thiane 1,1-dioxide
CID 115029313
1-(3-fluoro-1-isocyanato-3-methylcyclobutyl)-3-(trifluoromethyl)benzene
CID 115050747
4-(1,1-dioxothian-4-yl)-4-methyl-1,3-oxazolidin-2-one
CID 105492913

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide?
The IUPAC name of 4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide (CID 115048817) is 4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide?
The canonical SMILES for 4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide is CC1(F)CC(N=C=O)(C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide?
The InChIKey is HBQQTQXUFYBCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-10(12)6-11(7-10,13-8-14)9-2-4-17(15,16)5-3-9/h9H,2-7H2,1H3.
What are the key properties of 4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide?
4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide has a molecular weight of 261.32 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide is sourced from PubChem (CID 115048817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).