2-(4-isocyanophenyl)-1,3-dithiane

C11H11NS2 — CID 168796589

IUPAC2-(4-isocyanophenyl)-1,3-dithiane
SMILES[C-]#[N+]c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C11H11NS2/c1-12-10-5-3-9(4-6-10)11-13-7-2-8-14-11/h3-6,11H,2,7-8H2
InChIKeyOCBTYIAHYNYSTB-UHFFFAOYSA-N
MW221.35 g/mol
LogP4.11
Rot. Bonds1

About 2-(4-isocyanophenyl)-1,3-dithiane

2-(4-isocyanophenyl)-1,3-dithiane (PubChem CID 168796589) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 2-(4-isocyanophenyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(4-isocyanophenyl)-1,3-dithiane
PubChem CID168796589
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name2-(4-isocyanophenyl)-1,3-dithiane
SMILES[C-]#[N+]c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C11H11NS2/c1-12-10-5-3-9(4-6-10)11-13-7-2-8-14-11/h3-6,11H,2,7-8H2
InChIKeyOCBTYIAHYNYSTB-UHFFFAOYSA-N
XLogP4.11
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanophenyl)-1,3-dithiane?
The IUPAC name of 2-(4-isocyanophenyl)-1,3-dithiane (CID 168796589) is 2-(4-isocyanophenyl)-1,3-dithiane.
What is the SMILES notation for 2-(4-isocyanophenyl)-1,3-dithiane?
The canonical SMILES for 2-(4-isocyanophenyl)-1,3-dithiane is [C-]#[N+]c1ccc(C2SCCCS2)cc1.
What is the InChIKey of 2-(4-isocyanophenyl)-1,3-dithiane?
The InChIKey is OCBTYIAHYNYSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c1-12-10-5-3-9(4-6-10)11-13-7-2-8-14-11/h3-6,11H,2,7-8H2.
What are the key properties of 2-(4-isocyanophenyl)-1,3-dithiane?
2-(4-isocyanophenyl)-1,3-dithiane has a molecular weight of 221.35 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanophenyl)-1,3-dithiane is sourced from PubChem (CID 168796589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).