4-isothiocyanatobutylsulfinylcyclopentane

C10H17NOS2 — CID 71699228

IUPAC4-isothiocyanatobutylsulfinylcyclopentane
SMILESO=S(CCCCN=C=S)C1CCCC1
InChIInChI=1S/C10H17NOS2/c12-14(10-5-1-2-6-10)8-4-3-7-11-9-13/h10H,1-8H2
InChIKeyRIGMAIJGOCDRQX-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.56
Rot. Bonds6

About 4-isothiocyanatobutylsulfinylcyclopentane

4-isothiocyanatobutylsulfinylcyclopentane (PubChem CID 71699228) has the molecular formula C10H17NOS2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 4-isothiocyanatobutylsulfinylcyclopentane.

Molecular Properties

Compound Name4-isothiocyanatobutylsulfinylcyclopentane
PubChem CID71699228
Molecular FormulaC10H17NOS2
Molecular Weight231.39 g/mol
Exact Mass231.08
IUPAC Name4-isothiocyanatobutylsulfinylcyclopentane
SMILESO=S(CCCCN=C=S)C1CCCC1
InChIInChI=1S/C10H17NOS2/c12-14(10-5-1-2-6-10)8-4-3-7-11-9-13/h10H,1-8H2
InChIKeyRIGMAIJGOCDRQX-UHFFFAOYSA-N
XLogP2.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.56
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 4-isothiocyanatobutylsulfinylcyclopentane?
The IUPAC name of 4-isothiocyanatobutylsulfinylcyclopentane (CID 71699228) is 4-isothiocyanatobutylsulfinylcyclopentane.
What is the SMILES notation for 4-isothiocyanatobutylsulfinylcyclopentane?
The canonical SMILES for 4-isothiocyanatobutylsulfinylcyclopentane is O=S(CCCCN=C=S)C1CCCC1.
What is the InChIKey of 4-isothiocyanatobutylsulfinylcyclopentane?
The InChIKey is RIGMAIJGOCDRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS2/c12-14(10-5-1-2-6-10)8-4-3-7-11-9-13/h10H,1-8H2.
What are the key properties of 4-isothiocyanatobutylsulfinylcyclopentane?
4-isothiocyanatobutylsulfinylcyclopentane has a molecular weight of 231.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobutylsulfinylcyclopentane is sourced from PubChem (CID 71699228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).