3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide

C12H19NO3S — CID 115048075

IUPAC3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide
SMILESCC1(C)CC(N=C=O)(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C12H19NO3S/c1-11(2)7-12(8-11,13-9-14)10-4-3-5-17(15,16)6-10/h10H,3-8H2,1-2H3
InChIKeyOZAAUHUARJWMGC-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.71
Rot. Bonds2

About 3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide

3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide (PubChem CID 115048075) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide
PubChem CID115048075
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide
SMILESCC1(C)CC(N=C=O)(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C12H19NO3S/c1-11(2)7-12(8-11,13-9-14)10-4-3-5-17(15,16)6-10/h10H,3-8H2,1-2H3
InChIKeyOZAAUHUARJWMGC-UHFFFAOYSA-N
XLogP1.71
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.71
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-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol
CID 115045580
4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine
CID 115033603
4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide
CID 115048817
1-(1,1-dioxothian-3-yl)cyclohexan-1-ol
CID 115073913
3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol
CID 115027368
3-(2,5,5-trimethyl-1,3-oxazinan-2-yl)thiane 1,1-dioxide;hydrochloride
CID 117226380
(3S)-3-isocyanato-3-methylthiolane 1,1-dioxide
CID 7059090
(1,1-dioxothian-3-yl)-methylazanide
CID 155624716
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
CID 79353196
1-isocyanato-1-[(1-isocyanato-2-methylcyclohexyl)methyl]-2-methylcyclohexane
CID 87581257
3-(3,3-dimethyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
CID 64951788
4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100525

Frequently Asked Questions

What is the IUPAC name of 3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide?
The IUPAC name of 3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide (CID 115048075) is 3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide?
The canonical SMILES for 3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide is CC1(C)CC(N=C=O)(C2CCCS(=O)(=O)C2)C1.
What is the InChIKey of 3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide?
The InChIKey is OZAAUHUARJWMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-11(2)7-12(8-11,13-9-14)10-4-3-5-17(15,16)6-10/h10H,3-8H2,1-2H3.
What are the key properties of 3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide?
3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide has a molecular weight of 257.35 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide is sourced from PubChem (CID 115048075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).