4-(isothiocyanatomethyl)thiane

C7H11NS2 — CID 83670023

IUPAC4-(isothiocyanatomethyl)thiane
SMILESS=C=NCC1CCSCC1
InChIInChI=1S/C7H11NS2/c9-6-8-5-7-1-3-10-4-2-7/h7H,1-5H2
InChIKeyOYFUZJRBJLXSGL-UHFFFAOYSA-N
MW173.31 g/mol
LogP2.23
Rot. Bonds2

About 4-(isothiocyanatomethyl)thiane

4-(isothiocyanatomethyl)thiane (PubChem CID 83670023) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is 4-(isothiocyanatomethyl)thiane.

Molecular Properties

Compound Name4-(isothiocyanatomethyl)thiane
PubChem CID83670023
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name4-(isothiocyanatomethyl)thiane
SMILESS=C=NCC1CCSCC1
InChIInChI=1S/C7H11NS2/c9-6-8-5-7-1-3-10-4-2-7/h7H,1-5H2
InChIKeyOYFUZJRBJLXSGL-UHFFFAOYSA-N
XLogP2.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(isothiocyanatomethyl)thiane?
The IUPAC name of 4-(isothiocyanatomethyl)thiane (CID 83670023) is 4-(isothiocyanatomethyl)thiane.
What is the SMILES notation for 4-(isothiocyanatomethyl)thiane?
The canonical SMILES for 4-(isothiocyanatomethyl)thiane is S=C=NCC1CCSCC1.
What is the InChIKey of 4-(isothiocyanatomethyl)thiane?
The InChIKey is OYFUZJRBJLXSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS2/c9-6-8-5-7-1-3-10-4-2-7/h7H,1-5H2.
What are the key properties of 4-(isothiocyanatomethyl)thiane?
4-(isothiocyanatomethyl)thiane has a molecular weight of 173.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isothiocyanatomethyl)thiane is sourced from PubChem (CID 83670023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).