5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide

C14H13NO3S — CID 117440310

IUPAC5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide
SMILESO=C=NC1(c2ccc3c(c2)C=CS3(=O)=O)CCCC1
InChIInChI=1S/C14H13NO3S/c16-10-15-14(6-1-2-7-14)12-3-4-13-11(9-12)5-8-19(13,17)18/h3-5,8-9H,1-2,6-7H2
InChIKeyHXLOTDPGAOXODW-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.55
Rot. Bonds2

About 5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide

5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117440310) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide
PubChem CID117440310
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide
SMILESO=C=NC1(c2ccc3c(c2)C=CS3(=O)=O)CCCC1
InChIInChI=1S/C14H13NO3S/c16-10-15-14(6-1-2-7-14)12-3-4-13-11(9-12)5-8-19(13,17)18/h3-5,8-9H,1-2,6-7H2
InChIKeyHXLOTDPGAOXODW-UHFFFAOYSA-N
XLogP2.55
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide (CID 117440310) is 5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide is O=C=NC1(c2ccc3c(c2)C=CS3(=O)=O)CCCC1.
What is the InChIKey of 5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is HXLOTDPGAOXODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-10-15-14(6-1-2-7-14)12-3-4-13-11(9-12)5-8-19(13,17)18/h3-5,8-9H,1-2,6-7H2.
What are the key properties of 5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide?
5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 275.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopentyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117440310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).