4-(4-isocyanatophenyl)thiane

C12H13NOS — CID 83917538

IUPAC4-(4-isocyanatophenyl)thiane
SMILESO=C=Nc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C12H13NOS/c14-9-13-12-3-1-10(2-4-12)11-5-7-15-8-6-11/h1-4,11H,5-8H2
InChIKeyCPYBCWDNWHDZGO-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.26
Rot. Bonds2

About 4-(4-isocyanatophenyl)thiane

4-(4-isocyanatophenyl)thiane (PubChem CID 83917538) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-(4-isocyanatophenyl)thiane.

Molecular Properties

Compound Name4-(4-isocyanatophenyl)thiane
PubChem CID83917538
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name4-(4-isocyanatophenyl)thiane
SMILESO=C=Nc1ccc(C2CCSCC2)cc1
InChIInChI=1S/C12H13NOS/c14-9-13-12-3-1-10(2-4-12)11-5-7-15-8-6-11/h1-4,11H,5-8H2
InChIKeyCPYBCWDNWHDZGO-UHFFFAOYSA-N
XLogP3.26
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(4-isocyanatophenyl)thiane?
The IUPAC name of 4-(4-isocyanatophenyl)thiane (CID 83917538) is 4-(4-isocyanatophenyl)thiane.
What is the SMILES notation for 4-(4-isocyanatophenyl)thiane?
The canonical SMILES for 4-(4-isocyanatophenyl)thiane is O=C=Nc1ccc(C2CCSCC2)cc1.
What is the InChIKey of 4-(4-isocyanatophenyl)thiane?
The InChIKey is CPYBCWDNWHDZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c14-9-13-12-3-1-10(2-4-12)11-5-7-15-8-6-11/h1-4,11H,5-8H2.
What are the key properties of 4-(4-isocyanatophenyl)thiane?
4-(4-isocyanatophenyl)thiane has a molecular weight of 219.31 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanatophenyl)thiane is sourced from PubChem (CID 83917538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).