3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol

C10H15NO4S — CID 115045580

IUPAC3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol
SMILESO=C=NC1(C2CCCS(=O)(=O)C2)CC(O)C1
InChIInChI=1S/C10H15NO4S/c12-7-11-10(4-9(13)5-10)8-2-1-3-16(14,15)6-8/h8-9,13H,1-6H2
InChIKeyPKWCDUMBSCPYLI-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.04
Rot. Bonds2

About 3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol

3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol (PubChem CID 115045580) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol.

Molecular Properties

Compound Name3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol
PubChem CID115045580
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol
SMILESO=C=NC1(C2CCCS(=O)(=O)C2)CC(O)C1
InChIInChI=1S/C10H15NO4S/c12-7-11-10(4-9(13)5-10)8-2-1-3-16(14,15)6-8/h8-9,13H,1-6H2
InChIKeyPKWCDUMBSCPYLI-UHFFFAOYSA-N
XLogP0.04
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
1-(1,1-dioxothian-3-yl)cyclohexan-1-ol
CID 115073913
4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide
CID 115048817
4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine
CID 115033603
1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid
CID 80610840
1-(1,1-dioxothiolan-3-yl)-2,2-dimethylpiperidin-4-ol
CID 117019937
3-(2,5,5-trimethyl-1,3-oxazinan-2-yl)thiane 1,1-dioxide;hydrochloride
CID 117226380
[2-[(1,1-dioxothian-3-yl)methyl]piperidin-2-yl]methanol
CID 115103670
1-(1,1-dioxothiolan-3-yl)-2-methylcyclopropan-1-amine
CID 115337362
1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine
CID 80603828
3-cyclopropyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171953226
trans-(1R,2R)-2-[(1,1-dioxothian-3-yl)amino]cyclobutan-1-ol
CID 130610256

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol?
The IUPAC name of 3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol (CID 115045580) is 3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol.
What is the SMILES notation for 3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol?
The canonical SMILES for 3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol is O=C=NC1(C2CCCS(=O)(=O)C2)CC(O)C1.
What is the InChIKey of 3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol?
The InChIKey is PKWCDUMBSCPYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c12-7-11-10(4-9(13)5-10)8-2-1-3-16(14,15)6-8/h8-9,13H,1-6H2.
What are the key properties of 3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol?
3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol has a molecular weight of 245.30 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-3-yl)-3-isocyanatocyclobutan-1-ol is sourced from PubChem (CID 115045580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).