4-isothiocyanatobutylsulfinylcyclohexane

C11H19NOS2 — CID 74961275

IUPAC4-isothiocyanatobutylsulfinylcyclohexane
SMILESO=S(CCCCN=C=S)C1CCCCC1
InChIInChI=1S/C11H19NOS2/c13-15(9-5-4-8-12-10-14)11-6-2-1-3-7-11/h11H,1-9H2
InChIKeyYMMQAEKXTKKKAM-UHFFFAOYSA-N
MW245.41 g/mol
LogP2.95
Rot. Bonds6

About 4-isothiocyanatobutylsulfinylcyclohexane

4-isothiocyanatobutylsulfinylcyclohexane (PubChem CID 74961275) has the molecular formula C11H19NOS2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 4-isothiocyanatobutylsulfinylcyclohexane.

Molecular Properties

Compound Name4-isothiocyanatobutylsulfinylcyclohexane
PubChem CID74961275
Molecular FormulaC11H19NOS2
Molecular Weight245.41 g/mol
Exact Mass245.09
IUPAC Name4-isothiocyanatobutylsulfinylcyclohexane
SMILESO=S(CCCCN=C=S)C1CCCCC1
InChIInChI=1S/C11H19NOS2/c13-15(9-5-4-8-12-10-14)11-6-2-1-3-7-11/h11H,1-9H2
InChIKeyYMMQAEKXTKKKAM-UHFFFAOYSA-N
XLogP2.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.95
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-isothiocyanatobutylsulfinylcyclohexane?
The IUPAC name of 4-isothiocyanatobutylsulfinylcyclohexane (CID 74961275) is 4-isothiocyanatobutylsulfinylcyclohexane.
What is the SMILES notation for 4-isothiocyanatobutylsulfinylcyclohexane?
The canonical SMILES for 4-isothiocyanatobutylsulfinylcyclohexane is O=S(CCCCN=C=S)C1CCCCC1.
What is the InChIKey of 4-isothiocyanatobutylsulfinylcyclohexane?
The InChIKey is YMMQAEKXTKKKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS2/c13-15(9-5-4-8-12-10-14)11-6-2-1-3-7-11/h11H,1-9H2.
What are the key properties of 4-isothiocyanatobutylsulfinylcyclohexane?
4-isothiocyanatobutylsulfinylcyclohexane has a molecular weight of 245.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatobutylsulfinylcyclohexane is sourced from PubChem (CID 74961275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).