2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one

C9H13NOS — CID 71386944

IUPAC2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one
SMILESCC(C)(N=C=S)C1CCCC1=O
InChIInChI=1S/C9H13NOS/c1-9(2,10-6-12)7-4-3-5-8(7)11/h7H,3-5H2,1-2H3
InChIKeyQJDWTJZQUBYGNI-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.24
Rot. Bonds2

About 2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one

2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one (PubChem CID 71386944) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one
PubChem CID71386944
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one
SMILESCC(C)(N=C=S)C1CCCC1=O
InChIInChI=1S/C9H13NOS/c1-9(2,10-6-12)7-4-3-5-8(7)11/h7H,3-5H2,1-2H3
InChIKeyQJDWTJZQUBYGNI-UHFFFAOYSA-N
XLogP2.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.24
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 2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one?
The IUPAC name of 2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one (CID 71386944) is 2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one.
What is the SMILES notation for 2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one?
The canonical SMILES for 2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one is CC(C)(N=C=S)C1CCCC1=O.
What is the InChIKey of 2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one?
The InChIKey is QJDWTJZQUBYGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-9(2,10-6-12)7-4-3-5-8(7)11/h7H,3-5H2,1-2H3.
What are the key properties of 2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one?
2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one has a molecular weight of 183.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isothiocyanatopropan-2-yl)cyclopentan-1-one is sourced from PubChem (CID 71386944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).