5-isothiocyanatopentylsulfinylmethylbenzene

C13H17NOS2 — CID 71699316

IUPAC5-isothiocyanatopentylsulfinylmethylbenzene
SMILESO=S(CCCCCN=C=S)Cc1ccccc1
InChIInChI=1S/C13H17NOS2/c15-17(10-6-2-5-9-14-12-16)11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyMHXHWPLETMMTGN-UHFFFAOYSA-N
MW267.42 g/mol
LogP3.21
Rot. Bonds8

About 5-isothiocyanatopentylsulfinylmethylbenzene

5-isothiocyanatopentylsulfinylmethylbenzene (PubChem CID 71699316) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 5-isothiocyanatopentylsulfinylmethylbenzene.

Molecular Properties

Compound Name5-isothiocyanatopentylsulfinylmethylbenzene
PubChem CID71699316
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name5-isothiocyanatopentylsulfinylmethylbenzene
SMILESO=S(CCCCCN=C=S)Cc1ccccc1
InChIInChI=1S/C13H17NOS2/c15-17(10-6-2-5-9-14-12-16)11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyMHXHWPLETMMTGN-UHFFFAOYSA-N
XLogP3.21
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 53.21
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 5-isothiocyanatopentylsulfinylmethylbenzene?
The IUPAC name of 5-isothiocyanatopentylsulfinylmethylbenzene (CID 71699316) is 5-isothiocyanatopentylsulfinylmethylbenzene.
What is the SMILES notation for 5-isothiocyanatopentylsulfinylmethylbenzene?
The canonical SMILES for 5-isothiocyanatopentylsulfinylmethylbenzene is O=S(CCCCCN=C=S)Cc1ccccc1.
What is the InChIKey of 5-isothiocyanatopentylsulfinylmethylbenzene?
The InChIKey is MHXHWPLETMMTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c15-17(10-6-2-5-9-14-12-16)11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of 5-isothiocyanatopentylsulfinylmethylbenzene?
5-isothiocyanatopentylsulfinylmethylbenzene has a molecular weight of 267.42 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanatopentylsulfinylmethylbenzene is sourced from PubChem (CID 71699316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).