3-isothiocyanatopropylsulfanylbenzene

C10H11NS2 — CID 21490439

IUPAC3-isothiocyanatopropylsulfanylbenzene
SMILESS=C=NCCCSc1ccccc1
InChIInChI=1S/C10H11NS2/c12-9-11-7-4-8-13-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKeyRLULUVZQSPTYIS-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.27
Rot. Bonds5

About 3-isothiocyanatopropylsulfanylbenzene

3-isothiocyanatopropylsulfanylbenzene (PubChem CID 21490439) has the molecular formula C10H11NS2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 3-isothiocyanatopropylsulfanylbenzene.

Molecular Properties

Compound Name3-isothiocyanatopropylsulfanylbenzene
PubChem CID21490439
Molecular FormulaC10H11NS2
Molecular Weight209.34 g/mol
Exact Mass209.03
IUPAC Name3-isothiocyanatopropylsulfanylbenzene
SMILESS=C=NCCCSc1ccccc1
InChIInChI=1S/C10H11NS2/c12-9-11-7-4-8-13-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKeyRLULUVZQSPTYIS-UHFFFAOYSA-N
XLogP3.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-isothiocyanatopropylsulfanylbenzene?
The IUPAC name of 3-isothiocyanatopropylsulfanylbenzene (CID 21490439) is 3-isothiocyanatopropylsulfanylbenzene.
What is the SMILES notation for 3-isothiocyanatopropylsulfanylbenzene?
The canonical SMILES for 3-isothiocyanatopropylsulfanylbenzene is S=C=NCCCSc1ccccc1.
What is the InChIKey of 3-isothiocyanatopropylsulfanylbenzene?
The InChIKey is RLULUVZQSPTYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS2/c12-9-11-7-4-8-13-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-isothiocyanatopropylsulfanylbenzene?
3-isothiocyanatopropylsulfanylbenzene has a molecular weight of 209.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanatopropylsulfanylbenzene is sourced from PubChem (CID 21490439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).